CAS
93840-58-5 Purity
96%
93840-58-5 Purity
96%
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5-Ethyl-3,8-dinitro-6-phenylphenanthridinium ethyl sulfate
CAS
93840-65-4
Catalog Number
ACM93840654
Category
Other Products
Molecular Weight
499.493140 [g/mol]
Molecular Formula
C21H16N3O4.C2H5O4S
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Specification
Synonyms
EINECS 298-930-7, 5-Ethyl-3,8-dinitro-6-phenylphenanthridinium ethyl sulphate, 93840-65-4
IUPAC Name
5-ethyl-3,8-dinitro-6-phenylphenanthridin-5-ium; ethyl sulfate
SMILES
CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)[N+](=O)[O-])[N+](=O)[O-].CCOS(=O)(=O)[O-]
InChI Key
KVSATGGMSSOVOB-UHFFFAOYSA-M
EC Number
298-930-7
Exact Mass
499.10500
H-Bond Acceptor
8
H-Bond Donor
0
What is the molecular formula of the compound?
The molecular formula of the compound is C23H21N3O8S.
What is the molecular weight of the compound?
The molecular weight of the compound is 499.5 g/mol.
What is the IUPAC name of the compound?
The IUPAC name of the compound is 5-ethyl-3,8-dinitro-6-phenylphenanthridin-5-ium;ethyl sulfate.
What is the InChI code of the compound?
The InChI code of the compound is InChI=1S/C21H16N3O4.C2H6O4S/c1-2-22-20-13-16(24(27)28)9-11-18(20)17-10-8-15(23(25)26)12-19(17)21(22)14-6-4-3-5-7-14;1-2-6-7(3,4)5/h3-13H,2H2,1H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
What is the InChIKey of the compound?
The InChIKey of the compound is KVSATGGMSSOVOB-UHFFFAOYSA-M.
What is the Canonical SMILES of the compound?
The Canonical SMILES of the compound is CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)[N+](=O)[O-])[N+](=O)[O-].CCOS(=O)(=O)[O-].
What is the CAS number of the compound?
The CAS number of the compound is 93840-65-4.
How many hydrogen bond donor counts does the compound have?
The compound has 0 hydrogen bond donor count.
What is the topological polar surface area of the compound?
The topological polar surface area of the compound is 170 Ų.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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