4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-methylsulfonylbutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid

C39H50ClN2O5S2+ — CID 91122214

About 4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-methylsulfonylbutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid

4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-methylsulfonylbutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid (PubChem CID 91122214) has the molecular formula C39H50ClN2O5S2+ and a molecular weight of 726.42 g/mol. Its IUPAC name is 4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-methylsulfonylbutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-methylsulfonylbutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid
• PubChem CID: 91122214
• Molecular Formula: C39H50ClN2O5S2+
• Molecular Weight: 726.42 g/mol
• Exact Mass: 725.28
• IUPAC Name: 4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-methylsulfonylbutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid
• SMILES: CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2Cl)N(CCCCS(C)(=O)=O)c2ccccc21
• InChI: InChI=1S/C39H49ClN2O5S2/c1-38(2)31-17-6-8-19-33(31)41(25-10-12-27-48(5,43)44)35(38)23-21-29-15-14-16-30(37(29)40)22-24-36-39(3,4)32-18-7-9-20-34(32)42(36)26-11-13-28-49(45,46)47/h6-9,17-24H,10-16,25-28H2,1-5H3/p+1
• InChIKey: IXMYDABCMWGGFI-UHFFFAOYSA-O
• XLogP: 8.40
• TPSA: 94.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.42
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-methylsulfonylbutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-methylsulfonylbutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid (CID 91122214) is 4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-methylsulfonylbutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-methylsulfonylbutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-methylsulfonylbutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid is CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2Cl)N(CCCCS(C)(=O)=O)c2ccccc21.

What is the InChIKey of 4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-methylsulfonylbutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid?

The InChIKey is IXMYDABCMWGGFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H49ClN2O5S2/c1-38(2)31-17-6-8-19-33(31)41(25-10-12-27-48(5,43)44)35(38)23-21-29-15-14-16-30(37(29)40)22-24-36-39(3,4)32-18-7-9-20-34(32)42(36)26-11-13-28-49(45,46)47/h6-9,17-24H,10-16,25-28H2,1-5H3/p+1.

What are the key properties of 4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-methylsulfonylbutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid?

4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-methylsulfonylbutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid has a molecular weight of 726.42 g/mol, XLogP of 8.40, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-methylsulfonylbutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 91122214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).