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

C86H95N6Na3O15S5 — CID 159654183

IUPACtrisodium;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
SMILESCc1cc(C)c(/[NH+]=C2\C=CC(=C(c3ccc(Nc4c(C)cc(C)c(S(=O)(=O)[O-])c4C)c(C(C)C)c3)c3ccc(N)cc3S(=O)(=O)[O-])C=C2C(C)C)c(C)c1.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1Nc1ccc(C(=C2C=C/C(=[NH+]\c3c(C)cc(C)c(S(=O)(=O)[O-])c3C)C(C(C)C)=C2)c2ccc(N)cc2S(=O)(=O)[O-])cc1C(C)C.[Na+].[Na+].[Na+]
InChIInChI=1S/C43H49N3O9S3.C43H49N3O6S2.3Na/c1-22(2)34-19-30(11-15-36(34)45-40-24(5)17-26(7)42(28(40)9)57(50,51)52)39(33-14-13-32(44)21-38(33)56(47,48)49)31-12-16-37(35(20-31)23(3)4)46-41-25(6)18-27(8)43(29(41)10)58(53,54)55;1-23(2)35-20-31(11-15-37(35)45-41-26(6)17-25(5)18-27(41)7)40(34-14-13-33(44)22-39(34)53(47,48)49)32-12-16-38(36(21-32)24(3)4)46-42-28(8)19-29(9)43(30(42)10)54(50,51)52;;;/h11-23,45H,44H2,1-10H3,(H,47,48,49)(H,50,51,52)(H,53,54,55);11-24,46H,44H2,1-10H3,(H,47,48,49)(H,50,51,52);;;/q;;3*+1/p-3/b39-31?,46-37+;40-31?,45-37+;;;
InChIKeyVJJBAVOUYRDKQA-QBVBQYPLSA-K
MW1682.04 g/mol
LogP5.12
Rot. Bonds19

About 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

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 (PubChem CID 159654183) has the molecular formula C86H95N6Na3O15S5 and a molecular weight of 1682.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrisodium;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
PubChem CID159654183
Molecular FormulaC86H95N6Na3O15S5
Molecular Weight1682.04 g/mol
Exact Mass1680.52
IUPAC Nametrisodium;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
SMILESCc1cc(C)c(/[NH+]=C2\C=CC(=C(c3ccc(Nc4c(C)cc(C)c(S(=O)(=O)[O-])c4C)c(C(C)C)c3)c3ccc(N)cc3S(=O)(=O)[O-])C=C2C(C)C)c(C)c1.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1Nc1ccc(C(=C2C=C/C(=[NH+]\c3c(C)cc(C)c(S(=O)(=O)[O-])c3C)C(C(C)C)=C2)c2ccc(N)cc2S(=O)(=O)[O-])cc1C(C)C.[Na+].[Na+].[Na+]
InChIInChI=1S/C43H49N3O9S3.C43H49N3O6S2.3Na/c1-22(2)34-19-30(11-15-36(34)45-40-24(5)17-26(7)42(28(40)9)57(50,51)52)39(33-14-13-32(44)21-38(33)56(47,48)49)31-12-16-37(35(20-31)23(3)4)46-41-25(6)18-27(8)43(29(41)10)58(53,54)55;1-23(2)35-20-31(11-15-37(35)45-41-26(6)17-25(5)18-27(41)7)40(34-14-13-33(44)22-39(34)53(47,48)49)32-12-16-38(36(21-32)24(3)4)46-42-28(8)19-29(9)43(30(42)10)54(50,51)52;;;/h11-23,45H,44H2,1-10H3,(H,47,48,49)(H,50,51,52)(H,53,54,55);11-24,46H,44H2,1-10H3,(H,47,48,49)(H,50,51,52);;;/q;;3*+1/p-3/b39-31?,46-37+;40-31?,45-37+;;;
InChIKeyVJJBAVOUYRDKQA-QBVBQYPLSA-K
XLogP5.12
TPSA390.04 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001682.04
LogP ≤ 55.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
dipotassium;5-amino-2-[2-(4-amino-2-sulfonatophenyl)-2-oxoethyl]benzenesulfonate
CID 2748991
2,4,6-trimethyl-N-(2-propan-2-ylphenyl)aniline
CID 129025660
tetrasodium;8-[(4-amino-2-sulfonatobenzoyl)amino]naphthalene-1,3,5-trisulfonate
CID 158915536
2,5-diaminobenzenesulfonate;dimethyl(propan-2-yl)azanium
CID 139769858
3-[[5,8-dihydroxy-9,10-dioxo-4-(2,4,6-trimethyl-3-sulfoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic acid;methane
CID 157188673
5-amino-2-(2-methylanilino)benzenesulfonic acid
CID 53423153
trisodium;5-aminobenzene-1,2,3-trisulfonate
CID 101305558

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c(/[NH+]=C2\C=CC(=C(c3ccc(Nc4c(C)cc(C)c(S(=O)(=O)[O-])c4C)c(C(C)C)c3)c3ccc(N)cc3S(=O)(=O)[O-])C=C2C(C)C)c(C)c1.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1Nc1ccc(C(=C2C=C/C(=[NH+]\c3c(C)cc(C)c(S(=O)(=O)[O-])c3C)C(C(C)C)=C2)c2ccc(N)cc2S(=O)(=O)[O-])cc1C(C)C.[Na+].[Na+].[Na+].
What is the InChIKey of 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?
The InChIKey is VJJBAVOUYRDKQA-QBVBQYPLSA-K. The full InChI is InChI=1S/C43H49N3O9S3.C43H49N3O6S2.3Na/c1-22(2)34-19-30(11-15-36(34)45-40-24(5)17-26(7)42(28(40)9)57(50,51)52)39(33-14-13-32(44)21-38(33)56(47,48)49)31-12-16-37(35(20-31)23(3)4)46-41-25(6)18-27(8)43(29(41)10)58(53,54)55;1-23(2)35-20-31(11-15-37(35)45-41-26(6)17-25(5)18-27(41)7)40(34-14-13-33(44)22-39(34)53(47,48)49)32-12-16-38(36(21-32)24(3)4)46-42-28(8)19-29(9)43(30(42)10)54(50,51)52;;;/h11-23,45H,44H2,1-10H3,(H,47,48,49)(H,50,51,52)(H,53,54,55);11-24,46H,44H2,1-10H3,(H,47,48,49)(H,50,51,52);;;/q;;3*+1/p-3/b39-31?,46-37+;40-31?,45-37+;;;.
What are the key properties of 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?
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 has a molecular weight of 1682.04 g/mol, XLogP of 5.12, 19 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159654183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).