(2Z)-1-(5-carboxypentyl)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-[2-(2-methoxyethoxy)ethyl]-3-methylindole-5-sulfonate

C37H48N2O10S2 — CID 90386499

About (2Z)-1-(5-carboxypentyl)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-[2-(2-methoxyethoxy)ethyl]-3-methylindole-5-sulfonate

(2Z)-1-(5-carboxypentyl)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-[2-(2-methoxyethoxy)ethyl]-3-methylindole-5-sulfonate (PubChem CID 90386499) has the molecular formula C37H48N2O10S2 and a molecular weight of 744.93 g/mol. Its IUPAC name is (2Z)-1-(5-carboxypentyl)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-[2-(2-methoxyethoxy)ethyl]-3-methylindole-5-sulfonate.

Molecular Properties

• Compound Name: (2Z)-1-(5-carboxypentyl)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-[2-(2-methoxyethoxy)ethyl]-3-methylindole-5-sulfonate
• PubChem CID: 90386499
• Molecular Formula: C37H48N2O10S2
• Molecular Weight: 744.93 g/mol
• Exact Mass: 744.28
• IUPAC Name: (2Z)-1-(5-carboxypentyl)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-[2-(2-methoxyethoxy)ethyl]-3-methylindole-5-sulfonate
• SMILES: CC[N+]1=C(/C=C/C=C/C=C2\N(CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCOCCOC)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C37H48N2O10S2/c1-6-38-31-18-16-27(50(42,43)44)25-29(31)36(2,3)33(38)13-9-7-10-14-34-37(4,20-22-49-24-23-48-5)30-26-28(51(45,46)47)17-19-32(30)39(34)21-12-8-11-15-35(40)41/h7,9-10,13-14,16-19,25-26H,6,8,11-12,15,20-24H2,1-5H3,(H2-,40,41,42,43,44,45,46,47)
• InChIKey: PVISYCVBOUCZLB-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 173.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.93
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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 (2Z)-1-(5-carboxypentyl)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-[2-(2-methoxyethoxy)ethyl]-3-methylindole-5-sulfonate?

The IUPAC name of (2Z)-1-(5-carboxypentyl)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-[2-(2-methoxyethoxy)ethyl]-3-methylindole-5-sulfonate (CID 90386499) is (2Z)-1-(5-carboxypentyl)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-[2-(2-methoxyethoxy)ethyl]-3-methylindole-5-sulfonate.

What is the SMILES notation for (2Z)-1-(5-carboxypentyl)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-[2-(2-methoxyethoxy)ethyl]-3-methylindole-5-sulfonate?

The canonical SMILES for (2Z)-1-(5-carboxypentyl)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-[2-(2-methoxyethoxy)ethyl]-3-methylindole-5-sulfonate is CC[N+]1=C(/C=C/C=C/C=C2\N(CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCOCCOC)C(C)(C)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of (2Z)-1-(5-carboxypentyl)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-[2-(2-methoxyethoxy)ethyl]-3-methylindole-5-sulfonate?

The InChIKey is PVISYCVBOUCZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N2O10S2/c1-6-38-31-18-16-27(50(42,43)44)25-29(31)36(2,3)33(38)13-9-7-10-14-34-37(4,20-22-49-24-23-48-5)30-26-28(51(45,46)47)17-19-32(30)39(34)21-12-8-11-15-35(40)41/h7,9-10,13-14,16-19,25-26H,6,8,11-12,15,20-24H2,1-5H3,(H2-,40,41,42,43,44,45,46,47).

What are the key properties of (2Z)-1-(5-carboxypentyl)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-[2-(2-methoxyethoxy)ethyl]-3-methylindole-5-sulfonate?

(2Z)-1-(5-carboxypentyl)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-[2-(2-methoxyethoxy)ethyl]-3-methylindole-5-sulfonate has a molecular weight of 744.93 g/mol, XLogP of 5.71, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-1-(5-carboxypentyl)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-[2-(2-methoxyethoxy)ethyl]-3-methylindole-5-sulfonate is sourced from PubChem (CID 90386499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).