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

C48H58N2O3S — CID 161152131

IUPAC2-[[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
SMILESCc1ccc(C(=C2C=C/C(=[NH+]\c3c(C)cc(C)c(C)c3C)C(C(C)(C)C)=C2)c2ccc(Nc3c(C)cc(C)c(C)c3C)c(C(C)(C)C)c2)c(S(=O)(=O)[O-])c1
InChIInChI=1S/C48H58N2O3S/c1-27-16-19-38(43(22-27)54(51,52)53)44(36-17-20-41(39(25-36)47(10,11)12)49-45-30(4)23-28(2)32(6)34(45)8)37-18-21-42(40(26-37)48(13,14)15)50-46-31(5)24-29(3)33(7)35(46)9/h16-26,49H,1-15H3,(H,51,52,53)/b44-37?,50-42+
InChIKeyPNAWJNMLYGQTBW-RIOMEWJDSA-N
MW743.07 g/mol
LogP10.61
Rot. Bonds6

About 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

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 (PubChem CID 161152131) has the molecular formula C48H58N2O3S and a molecular weight of 743.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID161152131
Molecular FormulaC48H58N2O3S
Molecular Weight743.07 g/mol
Exact Mass742.42
IUPAC Name2-[[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
SMILESCc1ccc(C(=C2C=C/C(=[NH+]\c3c(C)cc(C)c(C)c3C)C(C(C)(C)C)=C2)c2ccc(Nc3c(C)cc(C)c(C)c3C)c(C(C)(C)C)c2)c(S(=O)(=O)[O-])c1
InChIInChI=1S/C48H58N2O3S/c1-27-16-19-38(43(22-27)54(51,52)53)44(36-17-20-41(39(25-36)47(10,11)12)49-45-30(4)23-28(2)32(6)34(45)8)37-18-21-42(40(26-37)48(13,14)15)50-46-31(5)24-29(3)33(7)35(46)9/h16-26,49H,1-15H3,(H,51,52,53)/b44-37?,50-42+
InChIKeyPNAWJNMLYGQTBW-RIOMEWJDSA-N
XLogP10.61
TPSA83.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.07
LogP ≤ 510.61
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-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 with MolForge

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Related Compounds

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
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
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
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
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
disodium;2-[[4,8-dihydroxy-5-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]-5-methylbenzenesulfonate
CID 164511878
cesium 2,5-dimethylbenzenesulfonate
CID 100951961
N-(2-tert-butyl-4-chlorophenyl)-2-chloro-4-methylaniline
CID 70949628
aluminum tris(4-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,3-disulfonate)
CID 73456712
5-amino-3-(2,5-dimethylanilino)-2-methylbenzenesulfonamide
CID 79899513
sodium 2,4,6-trimethyl-3-[4-[[4-[(4-nitrobenzoyl)amino]-2-sulfonatophenyl]-[3-propan-2-yl-4-(2,4,6-trimethylanilino)phenyl]methyl]-2-propan-2-ylanilino]benzenesulfonate
CID 140929345

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C(=C2C=C/C(=[NH+]\c3c(C)cc(C)c(C)c3C)C(C(C)(C)C)=C2)c2ccc(Nc3c(C)cc(C)c(C)c3C)c(C(C)(C)C)c2)c(S(=O)(=O)[O-])c1.
What is the InChIKey of 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?
The InChIKey is PNAWJNMLYGQTBW-RIOMEWJDSA-N. The full InChI is InChI=1S/C48H58N2O3S/c1-27-16-19-38(43(22-27)54(51,52)53)44(36-17-20-41(39(25-36)47(10,11)12)49-45-30(4)23-28(2)32(6)34(45)8)37-18-21-42(40(26-37)48(13,14)15)50-46-31(5)24-29(3)33(7)35(46)9/h16-26,49H,1-15H3,(H,51,52,53)/b44-37?,50-42+.
What are the key properties of 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?
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 has a molecular weight of 743.07 g/mol, XLogP of 10.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161152131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).