4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-[6-[3-[methoxy(oxido)phosphoryl]oxypropylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate

C44H58ClN3O8PS- — CID 162711758

About 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-[6-[3-[methoxy(oxido)phosphoryl]oxypropylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate

4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-[6-[3-[methoxy(oxido)phosphoryl]oxypropylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate (PubChem CID 162711758) has the molecular formula C44H58ClN3O8PS- and a molecular weight of 855.45 g/mol. Its IUPAC name is 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-[6-[3-[methoxy(oxido)phosphoryl]oxypropylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-[6-[3-[methoxy(oxido)phosphoryl]oxypropylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
• PubChem CID: 162711758
• Molecular Formula: C44H58ClN3O8PS-
• Molecular Weight: 855.45 g/mol
• Exact Mass: 854.34
• IUPAC Name: 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-[6-[3-[methoxy(oxido)phosphoryl]oxypropylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
• SMILES: COP(=O)([O-])OCCCNC(=O)CCCCC[N+]1=C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C44H59ClN3O8PS/c1-43(2)35-19-8-10-21-37(35)47(29-12-6-7-23-41(49)46-28-16-31-56-57(50,51)55-5)39(43)26-24-33-17-15-18-34(42(33)45)25-27-40-44(3,4)36-20-9-11-22-38(36)48(40)30-13-14-32-58(52,53)54/h8-11,19-22,24-27H,6-7,12-18,23,28-32H2,1-5H3,(H2-,46,49,50,51,52,53,54)/p-1
• InChIKey: CWUTZTKNRNHWCS-UHFFFAOYSA-M
• XLogP: 8.43
• TPSA: 151.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.45
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-[6-[3-[methoxy(oxido)phosphoryl]oxypropylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The IUPAC name of 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-[6-[3-[methoxy(oxido)phosphoryl]oxypropylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate (CID 162711758) is 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-[6-[3-[methoxy(oxido)phosphoryl]oxypropylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-[6-[3-[methoxy(oxido)phosphoryl]oxypropylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The canonical SMILES for 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-[6-[3-[methoxy(oxido)phosphoryl]oxypropylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate is COP(=O)([O-])OCCCNC(=O)CCCCC[N+]1=C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21.

What is the InChIKey of 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-[6-[3-[methoxy(oxido)phosphoryl]oxypropylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The InChIKey is CWUTZTKNRNHWCS-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H59ClN3O8PS/c1-43(2)35-19-8-10-21-37(35)47(29-12-6-7-23-41(49)46-28-16-31-56-57(50,51)55-5)39(43)26-24-33-17-15-18-34(42(33)45)25-27-40-44(3,4)36-20-9-11-22-38(36)48(40)30-13-14-32-58(52,53)54/h8-11,19-22,24-27H,6-7,12-18,23,28-32H2,1-5H3,(H2-,46,49,50,51,52,53,54)/p-1.

What are the key properties of 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-[6-[3-[methoxy(oxido)phosphoryl]oxypropylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-[6-[3-[methoxy(oxido)phosphoryl]oxypropylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate has a molecular weight of 855.45 g/mol, XLogP of 8.43, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-[6-[3-[methoxy(oxido)phosphoryl]oxypropylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate is sourced from PubChem (CID 162711758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).