1-(5-carboxypentyl)-2-[(1E,3E,5E,7E)-7-[1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3-[2-(2-methoxyethoxy)ethyl]-3-methylindol-1-ium-5-sulfonate

C43H58N2O12S2 — CID 90386613

About 1-(5-carboxypentyl)-2-[(1E,3E,5E,7E)-7-[1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3-[2-(2-methoxyethoxy)ethyl]-3-methylindol-1-ium-5-sulfonate

1-(5-carboxypentyl)-2-[(1E,3E,5E,7E)-7-[1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3-[2-(2-methoxyethoxy)ethyl]-3-methylindol-1-ium-5-sulfonate (PubChem CID 90386613) has the molecular formula C43H58N2O12S2 and a molecular weight of 859.07 g/mol. Its IUPAC name is 1-(5-carboxypentyl)-2-[(1E,3E,5E,7E)-7-[1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3-[2-(2-methoxyethoxy)ethyl]-3-methylindol-1-ium-5-sulfonate.

Molecular Properties

• Compound Name: 1-(5-carboxypentyl)-2-[(1E,3E,5E,7E)-7-[1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3-[2-(2-methoxyethoxy)ethyl]-3-methylindol-1-ium-5-sulfonate
• PubChem CID: 90386613
• Molecular Formula: C43H58N2O12S2
• Molecular Weight: 859.07 g/mol
• Exact Mass: 858.34
• IUPAC Name: 1-(5-carboxypentyl)-2-[(1E,3E,5E,7E)-7-[1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3-[2-(2-methoxyethoxy)ethyl]-3-methylindol-1-ium-5-sulfonate
• SMILES: CCN1/C(=C/C=C/C=C/C=C/C2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCOCCOC)C(C)(CCOCCOC)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C43H58N2O12S2/c1-6-44-37-20-18-33(58(48,49)50)31-35(37)42(2,22-25-56-29-27-54-4)39(44)15-11-8-7-9-12-16-40-43(3,23-26-57-30-28-55-5)36-32-34(59(51,52)53)19-21-38(36)45(40)24-14-10-13-17-41(46)47/h7-9,11-12,15-16,18-21,31-32H,6,10,13-14,17,22-30H2,1-5H3,(H2-,46,47,48,49,50,51,52,53)
• InChIKey: GOBUVXHZSSVQSS-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 192.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.07
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 1-(5-carboxypentyl)-2-[(1E,3E,5E,7E)-7-[1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3-[2-(2-methoxyethoxy)ethyl]-3-methylindol-1-ium-5-sulfonate?

The IUPAC name of 1-(5-carboxypentyl)-2-[(1E,3E,5E,7E)-7-[1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3-[2-(2-methoxyethoxy)ethyl]-3-methylindol-1-ium-5-sulfonate (CID 90386613) is 1-(5-carboxypentyl)-2-[(1E,3E,5E,7E)-7-[1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3-[2-(2-methoxyethoxy)ethyl]-3-methylindol-1-ium-5-sulfonate.

What is the SMILES notation for 1-(5-carboxypentyl)-2-[(1E,3E,5E,7E)-7-[1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3-[2-(2-methoxyethoxy)ethyl]-3-methylindol-1-ium-5-sulfonate?

The canonical SMILES for 1-(5-carboxypentyl)-2-[(1E,3E,5E,7E)-7-[1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3-[2-(2-methoxyethoxy)ethyl]-3-methylindol-1-ium-5-sulfonate is CCN1/C(=C/C=C/C=C/C=C/C2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCOCCOC)C(C)(CCOCCOC)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of 1-(5-carboxypentyl)-2-[(1E,3E,5E,7E)-7-[1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3-[2-(2-methoxyethoxy)ethyl]-3-methylindol-1-ium-5-sulfonate?

The InChIKey is GOBUVXHZSSVQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58N2O12S2/c1-6-44-37-20-18-33(58(48,49)50)31-35(37)42(2,22-25-56-29-27-54-4)39(44)15-11-8-7-9-12-16-40-43(3,23-26-57-30-28-55-5)36-32-34(59(51,52)53)19-21-38(36)45(40)24-14-10-13-17-41(46)47/h7-9,11-12,15-16,18-21,31-32H,6,10,13-14,17,22-30H2,1-5H3,(H2-,46,47,48,49,50,51,52,53).

What are the key properties of 1-(5-carboxypentyl)-2-[(1E,3E,5E,7E)-7-[1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3-[2-(2-methoxyethoxy)ethyl]-3-methylindol-1-ium-5-sulfonate?

1-(5-carboxypentyl)-2-[(1E,3E,5E,7E)-7-[1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3-[2-(2-methoxyethoxy)ethyl]-3-methylindol-1-ium-5-sulfonate has a molecular weight of 859.07 g/mol, XLogP of 6.30, 25 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-carboxypentyl)-2-[(1E,3E,5E,7E)-7-[1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3-[2-(2-methoxyethoxy)ethyl]-3-methylindol-1-ium-5-sulfonate is sourced from PubChem (CID 90386613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).