4-methylbenzenesulfonate;2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-ol

C47H48N2O4S — CID 162310579

About 4-methylbenzenesulfonate;2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-ol

4-methylbenzenesulfonate;2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-ol (PubChem CID 162310579) has the molecular formula C47H48N2O4S and a molecular weight of 736.98 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-ol.

Molecular Properties

• Compound Name: 4-methylbenzenesulfonate;2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-ol
• PubChem CID: 162310579
• Molecular Formula: C47H48N2O4S
• Molecular Weight: 736.98 g/mol
• Exact Mass: 736.33
• IUPAC Name: 4-methylbenzenesulfonate;2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-ol
• SMILES: CN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2O)C(C)(C)c2c1ccc1ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C40H40N2O.C7H8O3S/c1-39(2)34(41(5)32-22-18-26-12-7-9-16-30(26)36(32)39)24-20-28-14-11-15-29(38(28)43)21-25-35-40(3,4)37-31-17-10-8-13-27(31)19-23-33(37)42(35)6;1-6-2-4-7(5-3-6)11(8,9)10/h7-10,12-13,16-25H,11,14-15H2,1-6H3;2-5H,1H3,(H,8,9,10)
• InChIKey: ZIICXNKVBWAWMY-UHFFFAOYSA-N
• XLogP: 10.69
• TPSA: 83.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.98
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 4-methylbenzenesulfonate;2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-ol?

The IUPAC name of 4-methylbenzenesulfonate;2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-ol (CID 162310579) is 4-methylbenzenesulfonate;2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-ol.

What is the SMILES notation for 4-methylbenzenesulfonate;2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-ol?

The canonical SMILES for 4-methylbenzenesulfonate;2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-ol is CN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2O)C(C)(C)c2c1ccc1ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1.

What is the InChIKey of 4-methylbenzenesulfonate;2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-ol?

The InChIKey is ZIICXNKVBWAWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N2O.C7H8O3S/c1-39(2)34(41(5)32-22-18-26-12-7-9-16-30(26)36(32)39)24-20-28-14-11-15-29(38(28)43)21-25-35-40(3,4)37-31-17-10-8-13-27(31)19-23-33(37)42(35)6;1-6-2-4-7(5-3-6)11(8,9)10/h7-10,12-13,16-25H,11,14-15H2,1-6H3;2-5H,1H3,(H,8,9,10).

What are the key properties of 4-methylbenzenesulfonate;2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-ol?

4-methylbenzenesulfonate;2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-ol has a molecular weight of 736.98 g/mol, XLogP of 10.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methylbenzenesulfonate;2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-ol is sourced from PubChem (CID 162310579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).