1-(5-carboxypentyl)-2-[5-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate

C46H65N2O17S3- — CID 148710424

About 1-(5-carboxypentyl)-2-[5-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate

1-(5-carboxypentyl)-2-[5-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate (PubChem CID 148710424) has the molecular formula C46H65N2O17S3- and a molecular weight of 1014.22 g/mol. Its IUPAC name is 1-(5-carboxypentyl)-2-[5-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate.

Molecular Properties

• Compound Name: 1-(5-carboxypentyl)-2-[5-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate
• PubChem CID: 148710424
• Molecular Formula: C46H65N2O17S3-
• Molecular Weight: 1014.22 g/mol
• Exact Mass: 1013.35
• IUPAC Name: 1-(5-carboxypentyl)-2-[5-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate
• SMILES: COCCOCCOCCOCCOCCC1(C)C(=CC=CC=CC2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCCS(=O)(=O)[O-])N(CCOC)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C46H66N2O17S3/c1-45(19-11-33-66(51,52)53)38-34-36(67(54,55)56)15-17-40(38)47(21-10-6-9-14-44(49)50)42(45)12-7-5-8-13-43-46(2,20-23-62-27-28-64-31-32-65-30-29-63-26-25-61-4)39-35-37(68(57,58)59)16-18-41(39)48(43)22-24-60-3/h5,7-8,12-13,15-18,34-35H,6,9-11,14,19-33H2,1-4H3,(H3-,49,50,51,52,53,54,55,56,57,58,59)/p-1
• InChIKey: NXCUOIKPZPZNSM-UHFFFAOYSA-M
• XLogP: 4.69
• TPSA: 267.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 33
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.22
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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-[5-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate?

The IUPAC name of 1-(5-carboxypentyl)-2-[5-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate (CID 148710424) is 1-(5-carboxypentyl)-2-[5-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate.

What is the SMILES notation for 1-(5-carboxypentyl)-2-[5-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate?

The canonical SMILES for 1-(5-carboxypentyl)-2-[5-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate is COCCOCCOCCOCCOCCC1(C)C(=CC=CC=CC2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCCS(=O)(=O)[O-])N(CCOC)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 1-(5-carboxypentyl)-2-[5-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate?

The InChIKey is NXCUOIKPZPZNSM-UHFFFAOYSA-M. The full InChI is InChI=1S/C46H66N2O17S3/c1-45(19-11-33-66(51,52)53)38-34-36(67(54,55)56)15-17-40(38)47(21-10-6-9-14-44(49)50)42(45)12-7-5-8-13-43-46(2,20-23-62-27-28-64-31-32-65-30-29-63-26-25-61-4)39-35-37(68(57,58)59)16-18-41(39)48(43)22-24-60-3/h5,7-8,12-13,15-18,34-35H,6,9-11,14,19-33H2,1-4H3,(H3-,49,50,51,52,53,54,55,56,57,58,59)/p-1.

What are the key properties of 1-(5-carboxypentyl)-2-[5-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate?

1-(5-carboxypentyl)-2-[5-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate has a molecular weight of 1014.22 g/mol, XLogP of 4.69, 33 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-carboxypentyl)-2-[5-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate is sourced from PubChem (CID 148710424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).