CAS
6470-20-8 Purity
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6470-20-8 Purity
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hydrogen [4-[[4-(diethylamino)phenyl][4-[ethyl[(3-sulphonatobenzyl)amino]-o-tolyl]methylene]-3-methylcyclohexa-2,5-dien-1-ylidene](ethyl)(3-sulphonatobenzyl)ammonium, sodium salt
CAS
6505-30-2
Catalog Number
ACM6505302
Category
Acid Dyes
Molecular Weight
789.98
Molecular Formula
C43H48N3NaO6S2
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Specification
Synonyms
hydrogen [4-[[4-(diethylamino)phenyl][4-[ethyl[(3-sulphonatobenzyl)amino]-o-tolyl]methylene]-3-methylcyclohexa-2,5-dien-1-ylidene](ethyl)(3-sulphonatobenzyl)ammonium, sodium salt;CI 42735;Acid blue 104 (C.I. 42735);C.I. Acid Blue 104;Benzenemethanaminium
What is the molecular formula of the compound?
The molecular formula of the compound is C43H48N3NaO6S2.
What is the molecular weight of the compound?
The molecular weight of the compound is 790.0 g/mol.
What is the IUPAC name of the compound?
The IUPAC name of the compound is sodium;3-[[4-[(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-[4-[ethyl-[phenyl(sulfo)methyl]amino]-2-methylphenyl]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate.
What is the InChI of the compound?
The InChI of the compound is InChI=1S/C43H49N3O6S2.Na/c1-7-44(8-2)36-21-19-34(20-22-36)42(40-25-23-37(27-31(40)5)45(9-3)30-33-15-14-18-39(29-33)53(47,48)49)41-26-24-38(28-32(41)6)46(10-4)43(54(50,51)52)35-16-12-11-13-17-35;/h11-12,14-29,43H,7-10,30H2,1-6H3,(H,47,48,49)(H,50,51,52);/q;+1/p-1.
What is the canonical SMILES of the compound?
The canonical SMILES of the compound is CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC(=C(C=C2)C(=C3C=CC(=[N+](CC)CC)C=C3)C4=C(C=C(C=C4)N(CC)C(C5=CC=C[C-]=C5)S(=O)(=O)O)C)C.[Na+].
How many hydrogen bond donors does the compound have?
The compound has 1 hydrogen bond donor.
How many hydrogen bond acceptors does the compound have?
The compound has 9 hydrogen bond acceptors.
How many rotatable bonds does the compound have?
The compound has 13 rotatable bonds.
What is the exact mass of the compound?
The exact mass of the compound is 789.28822289 g/mol.
Is the compound canonicalized?
Yes, the compound is canonicalized.
What is the molecular formula of the compound described in the reference?
The molecular formula is C43H48N3NaO6S2.
What is the hydrogen bond donor count of the compound?
The hydrogen bond donor count is 1.
What is the hydrogen bond acceptor count of the compound?
The hydrogen bond acceptor count is 9.
What is the topological polar surface area of the compound?
The topological polar surface area is 138 ?2.
How many heavy atoms are present in the compound?
There are 55 heavy atoms in the compound.
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