CAS
97042-18-7 Purity
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97042-18-7 Purity
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2-[[4-(Benzylethylamino)-m-tolyl]azo]-benzothiazole-5-sulfonic acid
CAS
97043-67-9
Catalog Number
ACM97043679
Category
Other Products
Molecular Weight
466.575780 [g/mol]
Molecular Formula
C23H22N4O3S2
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Specification
Synonyms
EINECS 306-316-8, 2-((4-(Benzylethylamino)-m-tolyl)azo)-benzothiazole-5-sulphonic acid, 97043-67-9
IUPAC Name
2-[[4-[benzyl(ethyl)amino]-3-methylphenyl]diazenyl]-1,3-benzothiazole-5-sulfonic acid
Canonical SMILES
CCN(CC1=CC=CC=C1)C2=CC(=C(C=C2)N=NC3=NC4=C(S3)C=CC(=C4)S(=O)(=O)O)C
InChI Key
UPLZSUKVPFFJMY-UHFFFAOYSA-N
EC Number
306-316-8
H-Bond Acceptor
7
H-Bond Donor
1
What is the molecular formula of the compound?
The molecular formula of the compound is C23H22N4O3S2.
When was the compound created?
The compound was created on December 5, 2007.
What is the molecular weight of the compound?
The molecular weight of the compound is 466.6 g/mol.
What is the IUPAC name of the compound?
The IUPAC name of the compound is 2-[[4-[benzyl(ethyl)amino]-3-methylphenyl]diazenyl]-1,3-benzothiazole-5-sulfonic acid.
What is the InChIKey of the compound?
The InChIKey of the compound is UPLZSUKVPFFJMY-UHFFFAOYSA-N.
How many hydrogen bond donor counts are there in the compound?
There is 1 hydrogen bond donor count in the compound.
What is the rotatable bond count of the compound?
The rotatable bond count of the compound is 7.
What is the topological polar surface area of the compound?
The topological polar surface area of the compound is 132 Å^2.
How many heavy atoms are present in the compound?
There are 32 heavy atoms present in the compound.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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CAS
97043-68-0 Purity
96%
97043-68-0 Purity
96%
