2-[(E)-2-[(3E)-3-[(2Z)-2-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-sulfonate

C37H44N2O8S2 — CID 171391281

About 2-[(E)-2-[(3E)-3-[(2Z)-2-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-sulfonate

2-[(E)-2-[(3E)-3-[(2Z)-2-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-sulfonate (PubChem CID 171391281) has the molecular formula C37H44N2O8S2 and a molecular weight of 708.90 g/mol. Its IUPAC name is 2-[(E)-2-[(3E)-3-[(2Z)-2-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-sulfonate.

Molecular Properties

• Compound Name: 2-[(E)-2-[(3E)-3-[(2Z)-2-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-sulfonate
• PubChem CID: 171391281
• Molecular Formula: C37H44N2O8S2
• Molecular Weight: 708.90 g/mol
• Exact Mass: 708.25
• IUPAC Name: 2-[(E)-2-[(3E)-3-[(2Z)-2-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-sulfonate
• SMILES: C[N+]1=C(/C=C/C2=C/C(=C/C=C3\N(CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
• InChI: InChI=1S/C37H44N2O8S2/c1-36(2)29-23-27(48(42,43)44)15-17-31(29)38(5)33(36)19-13-25-10-9-11-26(22-25)14-20-34-37(3,4)30-24-28(49(45,46)47)16-18-32(30)39(34)21-8-6-7-12-35(40)41/h13-20,22-24H,6-12,21H2,1-5H3,(H2-,40,41,42,43,44,45,46,47)
• InChIKey: DLYKRYZANXSQNL-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 155.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.90
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 2-[(E)-2-[(3E)-3-[(2Z)-2-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-sulfonate?

The IUPAC name of 2-[(E)-2-[(3E)-3-[(2Z)-2-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-sulfonate (CID 171391281) is 2-[(E)-2-[(3E)-3-[(2Z)-2-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-sulfonate.

What is the SMILES notation for 2-[(E)-2-[(3E)-3-[(2Z)-2-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-sulfonate?

The canonical SMILES for 2-[(E)-2-[(3E)-3-[(2Z)-2-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-sulfonate is C[N+]1=C(/C=C/C2=C/C(=C/C=C3\N(CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.

What is the InChIKey of 2-[(E)-2-[(3E)-3-[(2Z)-2-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-sulfonate?

The InChIKey is DLYKRYZANXSQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N2O8S2/c1-36(2)29-23-27(48(42,43)44)15-17-31(29)38(5)33(36)19-13-25-10-9-11-26(22-25)14-20-34-37(3,4)30-24-28(49(45,46)47)16-18-32(30)39(34)21-8-6-7-12-35(40)41/h13-20,22-24H,6-12,21H2,1-5H3,(H2-,40,41,42,43,44,45,46,47).

What are the key properties of 2-[(E)-2-[(3E)-3-[(2Z)-2-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-sulfonate?

2-[(E)-2-[(3E)-3-[(2Z)-2-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-sulfonate has a molecular weight of 708.90 g/mol, XLogP of 6.76, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[(3E)-3-[(2Z)-2-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-sulfonate is sourced from PubChem (CID 171391281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).