2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,6-diiodo-1,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate

C37H44I2N2O8S2 — CID 140655693

About 2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,6-diiodo-1,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate

2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,6-diiodo-1,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate (PubChem CID 140655693) has the molecular formula C37H44I2N2O8S2 and a molecular weight of 962.71 g/mol. Its IUPAC name is 2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,6-diiodo-1,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate.

Molecular Properties

• Compound Name: 2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,6-diiodo-1,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate
• PubChem CID: 140655693
• Molecular Formula: C37H44I2N2O8S2
• Molecular Weight: 962.71 g/mol
• Exact Mass: 962.06
• IUPAC Name: 2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,6-diiodo-1,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate
• SMILES: CN1/C(=C\C=C\C=C\C=C\C2=[N+](CCCCS(=O)(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(CCCCCC(=O)O)c2c(I)cc(I)cc21
• InChI: InChI=1S/C37H44I2N2O8S2/c1-36(2)28-25-27(51(47,48)49)18-19-30(28)41(21-13-14-22-50(44,45)46)32(36)15-9-6-5-7-10-16-33-37(3,20-12-8-11-17-34(42)43)35-29(39)23-26(38)24-31(35)40(33)4/h5-7,9-10,15-16,18-19,23-25H,8,11-14,17,20-22H2,1-4H3,(H2-,42,43,44,45,46,47,48,49)
• InChIKey: UXAZXNIIYUZQQG-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 155.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.71
LogP ≤ 5	7.84
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': 'iodine', '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 2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,6-diiodo-1,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate?

The IUPAC name of 2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,6-diiodo-1,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate (CID 140655693) is 2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,6-diiodo-1,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate.

What is the SMILES notation for 2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,6-diiodo-1,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate?

The canonical SMILES for 2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,6-diiodo-1,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate is CN1/C(=C\C=C\C=C\C=C\C2=[N+](CCCCS(=O)(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(CCCCCC(=O)O)c2c(I)cc(I)cc21.

What is the InChIKey of 2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,6-diiodo-1,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate?

The InChIKey is UXAZXNIIYUZQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44I2N2O8S2/c1-36(2)28-25-27(51(47,48)49)18-19-30(28)41(21-13-14-22-50(44,45)46)32(36)15-9-6-5-7-10-16-33-37(3,20-12-8-11-17-34(42)43)35-29(39)23-26(38)24-31(35)40(33)4/h5-7,9-10,15-16,18-19,23-25H,8,11-14,17,20-22H2,1-4H3,(H2-,42,43,44,45,46,47,48,49).

What are the key properties of 2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,6-diiodo-1,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate?

2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,6-diiodo-1,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate has a molecular weight of 962.71 g/mol, XLogP of 7.84, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,6-diiodo-1,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate is sourced from PubChem (CID 140655693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).