CAS
94108-77-7 Purity
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94108-77-7 Purity
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![2-Naphthalenesulfonicacid,7-[[3-(acetylamino)benzoyl]amino]-4-hydroxy-3-[2-[2-methyl-4-[2-(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-,sodium salt](https://resource.alfa-chemistry.com/structure/94108-93-7.gif)
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1H-Indazolium,3-[2-[4-(diethylamino)phenyl]diazenyl]-1,2-dimethyl-5-nitro-,chloride(1:1)
CAS
94108-85-7
Catalog Number
ACM94108857
Category
Other Products
Molecular Weight
404.8938
Molecular Formula
C19H23N6O2.Cl
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Specification
Synonyms
EINECS 302-421-8, 3-((4-(Diethylamino)phenyl)azo)-1,2-dimethyl-5-nitro-1H-indazoliumchloride, 94108-85-7
IUPAC Name
4-[(1,2-dimethyl-5-nitroindazol-2-ium-3-yl)diazenyl]-N,N-diethylaniline chloride
Canonical SMILES
CCN(CC)C1=CC=C(C=C1)N=NC2C3=C(C=CC(=C3)[N+](=O)[O-])[NH+](N2C)C.[Cl-]
InChI Key
KQXULBUHSVVKQZ-UHFFFAOYSA-M
EC Number
302-421-8
H-Bond Acceptor
6
H-Bond Donor
0
What is the molecular formula of the compound?
The molecular formula of the compound is C19H25ClN6O2.
What is the IUPAC name of the compound?
The IUPAC name of the compound is 4-[(1,2-dimethyl-5-nitro-1,3-dihydroindazol-1-ium-3-yl)diazenyl]-N,N-diethylaniline; chloride.
What is the molecular weight of the compound?
The molecular weight of the compound is 404.9 g/mol.
What is the InChI of the compound?
The InChI of the compound is InChI=1S/C19H24N6O2.ClH/c1-5-24(6-2)15-9-7-14(8-10-15)20-21-19-17-13-16(25(26)27)11-12-18(17)22(3)23(19)4;/h7-13,19H,5-6H2,1-4H3;1H.
What is the InChIKey of the compound?
The InChIKey of the compound is RFPDHSIMVNFSNG-UHFFFAOYSA-N.
What is the canonical SMILES of the compound?
The canonical SMILES of the compound is CCN(CC)C1=CC=C(C=C1)N=NC2C3=C(C=CC(=C3)[N+](=O)[O-])[NH+](N2C)C.[Cl-].
What is the hydrogen bond donor count of the compound?
The hydrogen bond donor count of the compound is 1.
What is the hydrogen bond acceptor count of the compound?
The hydrogen bond acceptor count of the compound is 7.
What is the rotatable bond count of the compound?
The rotatable bond count of the compound is 5.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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