3-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-hydroxycyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate

C36H44N2O7S2 — CID 135697572

About 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-hydroxycyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate

3-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-hydroxycyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 135697572) has the molecular formula C36H44N2O7S2 and a molecular weight of 680.89 g/mol. Its IUPAC name is 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-hydroxycyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-hydroxycyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate
• PubChem CID: 135697572
• Molecular Formula: C36H44N2O7S2
• Molecular Weight: 680.89 g/mol
• Exact Mass: 680.26
• IUPAC Name: 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-hydroxycyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate
• SMILES: CC1(C)C(/C=C/C2=C(O)/C(=C/C=C3/N(CCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCS(=O)(=O)[O-])c2ccccc21
• InChI: InChI=1S/C36H44N2O7S2/c1-35(2)28-14-5-7-16-30(28)37(22-10-24-46(40,41)42)32(35)20-18-26-12-9-13-27(34(26)39)19-21-33-36(3,4)29-15-6-8-17-31(29)38(33)23-11-25-47(43,44)45/h5-8,14-21H,9-13,22-25H2,1-4H3,(H2,40,41,42,43,44,45)/b26-18+,32-20+
• InChIKey: QQBMJFUUBKGKEP-XOQQKBACSA-N
• XLogP: 6.44
• TPSA: 138.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.89
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-hydroxycyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-hydroxycyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate (CID 135697572) is 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-hydroxycyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-hydroxycyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-hydroxycyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate is CC1(C)C(/C=C/C2=C(O)/C(=C/C=C3/N(CCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCS(=O)(=O)[O-])c2ccccc21.

What is the InChIKey of 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-hydroxycyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate?

The InChIKey is QQBMJFUUBKGKEP-XOQQKBACSA-N. The full InChI is InChI=1S/C36H44N2O7S2/c1-35(2)28-14-5-7-16-30(28)37(22-10-24-46(40,41)42)32(35)20-18-26-12-9-13-27(34(26)39)19-21-33-36(3,4)29-15-6-8-17-31(29)38(33)23-11-25-47(43,44)45/h5-8,14-21H,9-13,22-25H2,1-4H3,(H2,40,41,42,43,44,45)/b26-18+,32-20+.

What are the key properties of 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-hydroxycyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate?

3-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-hydroxycyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 680.89 g/mol, XLogP of 6.44, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-hydroxycyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 135697572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).