2-[[3-chloro-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-chloro-4-(2,3,4,6-tetramethylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]-5-methylbenzenesulfonate

C40H40Cl2N2O3S — CID 152796679

IUPAC2-[[3-chloro-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-chloro-4-(2,3,4,6-tetramethylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]-5-methylbenzenesulfonate
SMILESCc1ccc(C(=C2C=C/C(=[NH+]\c3c(C)cc(C)c(C)c3C)C(Cl)=C2)c2ccc(Nc3c(C)cc(C)c(C)c3C)c(Cl)c2)c(S(=O)(=O)[O-])c1
InChIInChI=1S/C40H40Cl2N2O3S/c1-21-10-13-32(37(16-21)48(45,46)47)38(30-11-14-35(33(41)19-30)43-39-24(4)17-22(2)26(6)28(39)8)31-12-15-36(34(42)20-31)44-40-25(5)18-23(3)27(7)29(40)9/h10-20,43H,1-9H3,(H,45,46,47)/b38-31?,44-36+
InChIKeyNZNUTFKOXQRPGV-JYPRQXSYSA-N
MW699.74 g/mol
LogP9.11
Rot. Bonds6

About 2-[[3-chloro-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-chloro-4-(2,3,4,6-tetramethylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]-5-methylbenzenesulfonate

2-[[3-chloro-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-chloro-4-(2,3,4,6-tetramethylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]-5-methylbenzenesulfonate (PubChem CID 152796679) has the molecular formula C40H40Cl2N2O3S and a molecular weight of 699.74 g/mol. Its IUPAC name is 2-[[3-chloro-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-chloro-4-(2,3,4,6-tetramethylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]-5-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[[3-chloro-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-chloro-4-(2,3,4,6-tetramethylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]-5-methylbenzenesulfonate
PubChem CID152796679
Molecular FormulaC40H40Cl2N2O3S
Molecular Weight699.74 g/mol
Exact Mass698.21
IUPAC Name2-[[3-chloro-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-chloro-4-(2,3,4,6-tetramethylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]-5-methylbenzenesulfonate
SMILESCc1ccc(C(=C2C=C/C(=[NH+]\c3c(C)cc(C)c(C)c3C)C(Cl)=C2)c2ccc(Nc3c(C)cc(C)c(C)c3C)c(Cl)c2)c(S(=O)(=O)[O-])c1
InChIInChI=1S/C40H40Cl2N2O3S/c1-21-10-13-32(37(16-21)48(45,46)47)38(30-11-14-35(33(41)19-30)43-39-24(4)17-22(2)26(6)28(39)8)31-12-15-36(34(42)20-31)44-40-25(5)18-23(3)27(7)29(40)9/h10-20,43H,1-9H3,(H,45,46,47)/b38-31?,44-36+
InChIKeyNZNUTFKOXQRPGV-JYPRQXSYSA-N
XLogP9.11
TPSA83.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.74
LogP ≤ 59.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[3-chloro-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-chloro-4-(2,3,4,6-tetramethylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]-5-methylbenzenesulfonate with MolForge

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Related Compounds

2-[[3-tert-butyl-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-tert-butyl-4-(2,3,4,6-tetramethylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]-5-methylbenzenesulfonate
CID 161152131
trisodium;3-[4-[(4-amino-2-sulfonatophenyl)-[3-propan-2-yl-4-(2,4,6-trimethylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]-2-propan-2-ylanilino]-2,4,6-trimethylbenzenesulfonate;3-[4-[(4-amino-2-sulfonatophenyl)-[3-propan-2-yl-4-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]-2-propan-2-ylanilino]-2,4,6-trimethylbenzenesulfonate
CID 159654183
5-methyl-2-[[3-propan-2-yl-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-propan-2-yl-4-(2,3,4,6-tetramethylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]-3-propylbenzenesulfonate
CID 159094659
5-methyl-2-[[3-propan-2-yl-4-(2,4,6-trimethylanilino)phenyl]-[3-propan-2-yl-4-(2,4,6-trimethylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic acid
CID 159803394
sodium;4-[[4-(ethylamino)-3-methylphenyl]-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,3-disulfonate;hydron
CID 164512253
2-acetyl-5-methylbenzenesulfonate;bis(1-(4-methylphenyl)ethanone)
CID 159627486
3-chloro-4-(2-chloro-4-methylanilino)benzenecarbothioamide
CID 63520106
disodium;2-[[4,8-dihydroxy-5-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]-5-methylbenzenesulfonate
CID 164511878
2-(2-chloro-4-methylanilino)-3,4-difluorobenzoic acid
CID 142266274
2-chloro-4-methyl-N-(4-methylsulfonyl-2-nitrophenyl)aniline
CID 9251273
3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-methyl-2-[[3-propan-2-yl-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-propan-2-yl-4-(2,3,4,6-tetramethylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic acid
CID 158919507
cesium 2,5-dimethylbenzenesulfonate
CID 100951961

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-chloro-4-(2,3,4,6-tetramethylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]-5-methylbenzenesulfonate?
The IUPAC name of 2-[[3-chloro-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-chloro-4-(2,3,4,6-tetramethylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]-5-methylbenzenesulfonate (CID 152796679) is 2-[[3-chloro-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-chloro-4-(2,3,4,6-tetramethylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]-5-methylbenzenesulfonate.
What is the SMILES notation for 2-[[3-chloro-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-chloro-4-(2,3,4,6-tetramethylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]-5-methylbenzenesulfonate?
The canonical SMILES for 2-[[3-chloro-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-chloro-4-(2,3,4,6-tetramethylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]-5-methylbenzenesulfonate is Cc1ccc(C(=C2C=C/C(=[NH+]\c3c(C)cc(C)c(C)c3C)C(Cl)=C2)c2ccc(Nc3c(C)cc(C)c(C)c3C)c(Cl)c2)c(S(=O)(=O)[O-])c1.
What is the InChIKey of 2-[[3-chloro-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-chloro-4-(2,3,4,6-tetramethylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]-5-methylbenzenesulfonate?
The InChIKey is NZNUTFKOXQRPGV-JYPRQXSYSA-N. The full InChI is InChI=1S/C40H40Cl2N2O3S/c1-21-10-13-32(37(16-21)48(45,46)47)38(30-11-14-35(33(41)19-30)43-39-24(4)17-22(2)26(6)28(39)8)31-12-15-36(34(42)20-31)44-40-25(5)18-23(3)27(7)29(40)9/h10-20,43H,1-9H3,(H,45,46,47)/b38-31?,44-36+.
What are the key properties of 2-[[3-chloro-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-chloro-4-(2,3,4,6-tetramethylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]-5-methylbenzenesulfonate?
2-[[3-chloro-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-chloro-4-(2,3,4,6-tetramethylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]-5-methylbenzenesulfonate has a molecular weight of 699.74 g/mol, XLogP of 9.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-chloro-4-(2,3,4,6-tetramethylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]-5-methylbenzenesulfonate is sourced from PubChem (CID 152796679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).