CAS
94134-57-3 Purity
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94134-57-3 Purity
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2-[4-(Hydroxyamino)phenyl]-1-octadecyl-1H-benzimidazole-5-sulfonic acid
CAS
94134-62-0
Catalog Number
ACM94134620
Category
Other Products
Molecular Weight
557.787580 [g/mol]
Molecular Formula
C31H47N3O4S
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Specification
Synonyms
EINECS 302-832-2, CID3023682, 2-(4-(Hydroxyamino)phenyl)-1-octadecyl-1H-benzimidazole-5-sulphonic acid, 94134-62-0
IUPAC Name
2-[4-(hydroxyamino)phenyl]-1-octadecylbenzimidazole-5-sulfonic acid
SMILES
CCCCCCCCCCCCCCCCCCN1C2=C(C=C(C=C2)S(=O)(=O)O)N=C1C3=CC=C(C=C3)NO
InChI Key
CEMPPTOFZHZONA-UHFFFAOYSA-N
Density
1.16g/cm³
EC Number
302-832-2
Exact Mass
557.32900
H-Bond Acceptor
6
H-Bond Donor
3
What is the molecular formula of the compound?
The molecular formula of the compound is C31H47N3O4S.
What are the synonyms for the compound?
The synonyms for the compound include 94134-62-0, 2-(4-(Hydroxyamino)phenyl)-1-octadecyl-1H-benzimidazole-5-sulphonic acid, and DTXSID40240721.
When was the compound created and last modified?
The compound was created on August 8, 2005, and last modified on December 30, 2023.
What is the molecular weight of the compound?
The molecular weight of the compound is 557.8 g/mol.
What is the IUPAC name of the compound?
The IUPAC name of the compound is 2-[4-(hydroxyamino)phenyl]-1-octadecylbenzimidazole-5-sulfonic acid.
What is the InChI of the compound?
The InChI of the compound is InChI=1S/C31H47N3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-34-30-23-22-28(39(36,37)38)25-29(30)32-31(34)26-18-20-27(33-35)21-19-26/h18-23,25,33,35H,2-17,24H2,1H3,(H,36,37,38).
What is the Canonical SMILES of the compound?
The Canonical SMILES of the compound is CCCCCCCCCCCCCCCCCCN1C2=C(C=C(C=C2)S(=O)(=O)O)N=C1C3=CC=C(C=C3)NO.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value of the compound is 10.1.
How many hydrogen bond donor counts are present in the compound?
There are 3 hydrogen bond donor counts present in the compound.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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