2-[[4-(N-butyl-3-chloroanilino)phenyl]-[4-[butyl-(3-chlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-4-chloroanilino)phenyl]-[4-[butyl-(4-chlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-2,6-dichloroanilino)phenyl]-[4-[butyl-(2,6-dichlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-2,4,6-trichloroanilino)phenyl]-[4-[butyl-(2,4,6-trichlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate

C156H146Cl14N8O12S4 — CID 161409103

About 2-[[4-(N-butyl-3-chloroanilino)phenyl]-[4-[butyl-(3-chlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-4-chloroanilino)phenyl]-[4-[butyl-(4-chlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-2,6-dichloroanilino)phenyl]-[4-[butyl-(2,6-dichlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-2,4,6-trichloroanilino)phenyl]-[4-[butyl-(2,4,6-trichlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate

2-[[4-(N-butyl-3-chloroanilino)phenyl]-[4-[butyl-(3-chlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-4-chloroanilino)phenyl]-[4-[butyl-(4-chlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-2,6-dichloroanilino)phenyl]-[4-[butyl-(2,6-dichlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-2,4,6-trichloroanilino)phenyl]-[4-[butyl-(2,4,6-trichlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate (PubChem CID 161409103) has the molecular formula C156H146Cl14N8O12S4 and a molecular weight of 2949.54 g/mol. Its IUPAC name is 2-[[4-(N-butyl-3-chloroanilino)phenyl]-[4-[butyl-(3-chlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-4-chloroanilino)phenyl]-[4-[butyl-(4-chlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-2,6-dichloroanilino)phenyl]-[4-[butyl-(2,6-dichlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-2,4,6-trichloroanilino)phenyl]-[4-[butyl-(2,4,6-trichlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate.

Molecular Properties

• Compound Name: 2-[[4-(N-butyl-3-chloroanilino)phenyl]-[4-[butyl-(3-chlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-4-chloroanilino)phenyl]-[4-[butyl-(4-chlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-2,6-dichloroanilino)phenyl]-[4-[butyl-(2,6-dichlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-2,4,6-trichloroanilino)phenyl]-[4-[butyl-(2,4,6-trichlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
• PubChem CID: 161409103
• Molecular Formula: C156H146Cl14N8O12S4
• Molecular Weight: 2949.54 g/mol
• Exact Mass: 2940.56
• IUPAC Name: 2-[[4-(N-butyl-3-chloroanilino)phenyl]-[4-[butyl-(3-chlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-4-chloroanilino)phenyl]-[4-[butyl-(4-chlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-2,6-dichloroanilino)phenyl]-[4-[butyl-(2,6-dichlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-2,4,6-trichloroanilino)phenyl]-[4-[butyl-(2,4,6-trichlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
• SMILES: CCCCN(c1ccc(C(=C2C=CC(=[N+](CCCC)c3c(Cl)cc(Cl)cc3Cl)C=C2)c2ccccc2S(=O)(=O)[O-])cc1)c1c(Cl)cc(Cl)cc1Cl.CCCCN(c1ccc(C(=C2C=CC(=[N+](CCCC)c3c(Cl)cccc3Cl)C=C2)c2ccccc2S(=O)(=O)[O-])cc1)c1c(Cl)cccc1Cl.CCCCN(c1ccc(C(=C2C=CC(=[N+](CCCC)c3cccc(Cl)c3)C=C2)c2ccccc2S(=O)(=O)[O-])cc1)c1cccc(Cl)c1.CCCCN(c1ccc(Cl)cc1)c1ccc(C(=C2C=CC(=[N+](CCCC)c3ccc(Cl)cc3)C=C2)c2ccccc2S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C39H34Cl6N2O3S.C39H36Cl4N2O3S.2C39H38Cl2N2O3S/c1-3-5-19-46(38-32(42)21-27(40)22-33(38)43)29-15-11-25(12-16-29)37(31-9-7-8-10-36(31)51(48,49)50)26-13-17-30(18-14-26)47(20-6-4-2)39-34(44)23-28(41)24-35(39)45;1-3-5-25-44(38-32(40)12-9-13-33(38)41)29-21-17-27(18-22-29)37(31-11-7-8-16-36(31)49(46,47)48)28-19-23-30(24-20-28)45(26-6-4-2)39-34(42)14-10-15-35(39)43;1-3-5-25-42(35-13-9-11-31(40)27-35)33-21-17-29(18-22-33)39(37-15-7-8-16-38(37)47(44,45)46)30-19-23-34(24-20-30)43(26-6-4-2)36-14-10-12-32(41)28-36;1-3-5-27-42(35-23-15-31(40)16-24-35)33-19-11-29(12-20-33)39(37-9-7-8-10-38(37)47(44,45)46)30-13-21-34(22-14-30)43(28-6-4-2)36-25-17-32(41)18-26-36/h7-18,21-24H,3-6,19-20H2,1-2H3;7-24H,3-6,25-26H2,1-2H3;7-24,27-28H,3-6,25-26H2,1-2H3;7-26H,3-6,27-28H2,1-2H3
• InChIKey: VVFTUGGFGHSKOO-UHFFFAOYSA-N
• XLogP: 45.32
• TPSA: 253.80 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 48
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2949.54
LogP ≤ 5	45.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(N-butyl-3-chloroanilino)phenyl]-[4-[butyl-(3-chlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-4-chloroanilino)phenyl]-[4-[butyl-(4-chlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-2,6-dichloroanilino)phenyl]-[4-[butyl-(2,6-dichlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-2,4,6-trichloroanilino)phenyl]-[4-[butyl-(2,4,6-trichlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate?

The IUPAC name of 2-[[4-(N-butyl-3-chloroanilino)phenyl]-[4-[butyl-(3-chlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-4-chloroanilino)phenyl]-[4-[butyl-(4-chlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-2,6-dichloroanilino)phenyl]-[4-[butyl-(2,6-dichlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-2,4,6-trichloroanilino)phenyl]-[4-[butyl-(2,4,6-trichlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate (CID 161409103) is 2-[[4-(N-butyl-3-chloroanilino)phenyl]-[4-[butyl-(3-chlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-4-chloroanilino)phenyl]-[4-[butyl-(4-chlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-2,6-dichloroanilino)phenyl]-[4-[butyl-(2,6-dichlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-2,4,6-trichloroanilino)phenyl]-[4-[butyl-(2,4,6-trichlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate.

What is the SMILES notation for 2-[[4-(N-butyl-3-chloroanilino)phenyl]-[4-[butyl-(3-chlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-4-chloroanilino)phenyl]-[4-[butyl-(4-chlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-2,6-dichloroanilino)phenyl]-[4-[butyl-(2,6-dichlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-2,4,6-trichloroanilino)phenyl]-[4-[butyl-(2,4,6-trichlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate?

The canonical SMILES for 2-[[4-(N-butyl-3-chloroanilino)phenyl]-[4-[butyl-(3-chlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-4-chloroanilino)phenyl]-[4-[butyl-(4-chlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-2,6-dichloroanilino)phenyl]-[4-[butyl-(2,6-dichlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-2,4,6-trichloroanilino)phenyl]-[4-[butyl-(2,4,6-trichlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate is CCCCN(c1ccc(C(=C2C=CC(=[N+](CCCC)c3c(Cl)cc(Cl)cc3Cl)C=C2)c2ccccc2S(=O)(=O)[O-])cc1)c1c(Cl)cc(Cl)cc1Cl.CCCCN(c1ccc(C(=C2C=CC(=[N+](CCCC)c3c(Cl)cccc3Cl)C=C2)c2ccccc2S(=O)(=O)[O-])cc1)c1c(Cl)cccc1Cl.CCCCN(c1ccc(C(=C2C=CC(=[N+](CCCC)c3cccc(Cl)c3)C=C2)c2ccccc2S(=O)(=O)[O-])cc1)c1cccc(Cl)c1.CCCCN(c1ccc(Cl)cc1)c1ccc(C(=C2C=CC(=[N+](CCCC)c3ccc(Cl)cc3)C=C2)c2ccccc2S(=O)(=O)[O-])cc1.

What is the InChIKey of 2-[[4-(N-butyl-3-chloroanilino)phenyl]-[4-[butyl-(3-chlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-4-chloroanilino)phenyl]-[4-[butyl-(4-chlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-2,6-dichloroanilino)phenyl]-[4-[butyl-(2,6-dichlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-2,4,6-trichloroanilino)phenyl]-[4-[butyl-(2,4,6-trichlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate?

The InChIKey is VVFTUGGFGHSKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34Cl6N2O3S.C39H36Cl4N2O3S.2C39H38Cl2N2O3S/c1-3-5-19-46(38-32(42)21-27(40)22-33(38)43)29-15-11-25(12-16-29)37(31-9-7-8-10-36(31)51(48,49)50)26-13-17-30(18-14-26)47(20-6-4-2)39-34(44)23-28(41)24-35(39)45;1-3-5-25-44(38-32(40)12-9-13-33(38)41)29-21-17-27(18-22-29)37(31-11-7-8-16-36(31)49(46,47)48)28-19-23-30(24-20-28)45(26-6-4-2)39-34(42)14-10-15-35(39)43;1-3-5-25-42(35-13-9-11-31(40)27-35)33-21-17-29(18-22-33)39(37-15-7-8-16-38(37)47(44,45)46)30-19-23-34(24-20-30)43(26-6-4-2)36-14-10-12-32(41)28-36;1-3-5-27-42(35-23-15-31(40)16-24-35)33-19-11-29(12-20-33)39(37-9-7-8-10-38(37)47(44,45)46)30-13-21-34(22-14-30)43(28-6-4-2)36-25-17-32(41)18-26-36/h7-18,21-24H,3-6,19-20H2,1-2H3;7-24H,3-6,25-26H2,1-2H3;7-24,27-28H,3-6,25-26H2,1-2H3;7-26H,3-6,27-28H2,1-2H3.

What are the key properties of 2-[[4-(N-butyl-3-chloroanilino)phenyl]-[4-[butyl-(3-chlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-4-chloroanilino)phenyl]-[4-[butyl-(4-chlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-2,6-dichloroanilino)phenyl]-[4-[butyl-(2,6-dichlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-2,4,6-trichloroanilino)phenyl]-[4-[butyl-(2,4,6-trichlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate?

2-[[4-(N-butyl-3-chloroanilino)phenyl]-[4-[butyl-(3-chlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-4-chloroanilino)phenyl]-[4-[butyl-(4-chlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-2,6-dichloroanilino)phenyl]-[4-[butyl-(2,6-dichlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-2,4,6-trichloroanilino)phenyl]-[4-[butyl-(2,4,6-trichlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate has a molecular weight of 2949.54 g/mol, XLogP of 45.32, 48 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(N-butyl-3-chloroanilino)phenyl]-[4-[butyl-(3-chlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-4-chloroanilino)phenyl]-[4-[butyl-(4-chlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-2,6-dichloroanilino)phenyl]-[4-[butyl-(2,6-dichlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;2-[[4-(N-butyl-2,4,6-trichloroanilino)phenyl]-[4-[butyl-(2,4,6-trichlorophenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate is sourced from PubChem (CID 161409103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).