[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(sulfomethyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methanesulfonic acid

C32H36ClN2O6S2+ — CID 20591752

About [(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(sulfomethyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methanesulfonic acid

[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(sulfomethyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methanesulfonic acid (PubChem CID 20591752) has the molecular formula C32H36ClN2O6S2+ and a molecular weight of 644.24 g/mol. Its IUPAC name is [(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(sulfomethyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(sulfomethyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methanesulfonic acid
• PubChem CID: 20591752
• Molecular Formula: C32H36ClN2O6S2+
• Molecular Weight: 644.24 g/mol
• Exact Mass: 643.17
• IUPAC Name: [(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(sulfomethyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methanesulfonic acid
• SMILES: CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CS(=O)(=O)O)c2ccccc21
• InChI: InChI=1S/C32H35ClN2O6S2/c1-31(2)24-12-5-7-14-26(24)34(20-42(36,37)38)28(31)18-16-22-10-9-11-23(30(22)33)17-19-29-32(3,4)25-13-6-8-15-27(25)35(29)21-43(39,40)41/h5-8,12-19H,9-11,20-21H2,1-4H3,(H-,36,37,38,39,40,41)/p+1
• InChIKey: LRMWZPWVXQGQRQ-UHFFFAOYSA-O
• XLogP: 6.59
• TPSA: 114.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.24
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
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 [(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(sulfomethyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methanesulfonic acid?

The IUPAC name of [(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(sulfomethyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methanesulfonic acid (CID 20591752) is [(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(sulfomethyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methanesulfonic acid.

What is the SMILES notation for [(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(sulfomethyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methanesulfonic acid?

The canonical SMILES for [(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(sulfomethyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methanesulfonic acid is CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CS(=O)(=O)O)c2ccccc21.

What is the InChIKey of [(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(sulfomethyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methanesulfonic acid?

The InChIKey is LRMWZPWVXQGQRQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H35ClN2O6S2/c1-31(2)24-12-5-7-14-26(24)34(20-42(36,37)38)28(31)18-16-22-10-9-11-23(30(22)33)17-19-29-32(3,4)25-13-6-8-15-27(25)35(29)21-43(39,40)41/h5-8,12-19H,9-11,20-21H2,1-4H3,(H-,36,37,38,39,40,41)/p+1.

What are the key properties of [(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(sulfomethyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methanesulfonic acid?

[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(sulfomethyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methanesulfonic acid has a molecular weight of 644.24 g/mol, XLogP of 6.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(sulfomethyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methanesulfonic acid is sourced from PubChem (CID 20591752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).