CAS
97338-13-1 Purity
96%
97338-13-1 Purity
96%
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[4-[(2-Chlorophenyl)[4-(dimethylamino)phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium hydrogen sulfate
CAS
97338-16-4
Catalog Number
ACM97338164
Category
Other Products
Molecular Weight
576.082600 [g/mol]
Molecular Formula
C23H30ClN3O8S2
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Specification
Synonyms
[4-[(2-Chlorophenyl)[4-(dimethylamino)phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium hydrogen sulfate
IUPAC Name
[1-(azaniumylmethyl)-4-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-yl]methylazanium;hydrogen sulfate
SMILES
CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3Cl.OS(=O)(=O)[O-]
InChI Key
QSLFHUJDLWGEAO-UHFFFAOYSA-N
EC Number
306-609-0
Exact Mass
459.11500
H-Bond Acceptor
9
H-Bond Donor
4
What is the molecular formula of the compound?
The molecular formula of the compound is C23H30ClN3O8S2.
What is the molecular weight of the compound?
The molecular weight of the compound is 576.1 g/mol.
What are the synonyms of the compound?
The synonyms of the compound are [4-[(2-Chlorophenyl)[4-(dimethylamino)phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium hydrogen sulfate.
What is the IUPAC name of the compound?
The IUPAC name of the compound is [1-(azaniumylmethyl)-4-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-yl]methylazanium;hydrogen sulfate.
What is the InChI key of the compound?
The InChI key of the compound is QSLFHUJDLWGEAO-UHFFFAOYSA-N.
How many hydrogen bond donor counts does the compound have?
The compound has 4 hydrogen bond donor counts.
How many hydrogen bond acceptor counts does the compound have?
The compound has 9 hydrogen bond acceptor counts.
What is the topological polar surface area of the compound?
The topological polar surface area of the compound is 230 Å2.
How many heavy atom counts does the compound have?
The compound has 37 heavy atom counts.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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