2-[(1E,3E,5E,7E)-4-[3-(2-carboxyethoxy)propyl]-7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-sulfonate

C37H46N2O15S4 — CID 173193713

About 2-[(1E,3E,5E,7E)-4-[3-(2-carboxyethoxy)propyl]-7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-sulfonate

2-[(1E,3E,5E,7E)-4-[3-(2-carboxyethoxy)propyl]-7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-sulfonate (PubChem CID 173193713) has the molecular formula C37H46N2O15S4 and a molecular weight of 887.04 g/mol. Its IUPAC name is 2-[(1E,3E,5E,7E)-4-[3-(2-carboxyethoxy)propyl]-7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-sulfonate.

Molecular Properties

• Compound Name: 2-[(1E,3E,5E,7E)-4-[3-(2-carboxyethoxy)propyl]-7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-sulfonate
• PubChem CID: 173193713
• Molecular Formula: C37H46N2O15S4
• Molecular Weight: 887.04 g/mol
• Exact Mass: 886.18
• IUPAC Name: 2-[(1E,3E,5E,7E)-4-[3-(2-carboxyethoxy)propyl]-7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-sulfonate
• SMILES: CC1(C)C(/C=C/C=C(/C=C/C=C2/N(CCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)CCCOCCC(=O)O)=[N+](CCS(=O)(=O)O)c2ccc(S(=O)(=O)[O-])cc21
• InChI: InChI=1S/C37H46N2O15S4/c1-36(2)29-24-27(57(48,49)50)13-15-31(29)38(18-22-55(42,43)44)33(36)11-5-8-26(10-7-20-54-21-17-35(40)41)9-6-12-34-37(3,4)30-25-28(58(51,52)53)14-16-32(30)39(34)19-23-56(45,46)47/h5-6,8-9,11-16,24-25H,7,10,17-23H2,1-4H3,(H4-,40,41,42,43,44,45,46,47,48,49,50,51,52,53)
• InChIKey: SJTXFTUKIJCAPU-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 273.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.04
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 2-[(1E,3E,5E,7E)-4-[3-(2-carboxyethoxy)propyl]-7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-sulfonate?

The IUPAC name of 2-[(1E,3E,5E,7E)-4-[3-(2-carboxyethoxy)propyl]-7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-sulfonate (CID 173193713) is 2-[(1E,3E,5E,7E)-4-[3-(2-carboxyethoxy)propyl]-7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-sulfonate.

What is the SMILES notation for 2-[(1E,3E,5E,7E)-4-[3-(2-carboxyethoxy)propyl]-7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-sulfonate?

The canonical SMILES for 2-[(1E,3E,5E,7E)-4-[3-(2-carboxyethoxy)propyl]-7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-sulfonate is CC1(C)C(/C=C/C=C(/C=C/C=C2/N(CCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)CCCOCCC(=O)O)=[N+](CCS(=O)(=O)O)c2ccc(S(=O)(=O)[O-])cc21.

What is the InChIKey of 2-[(1E,3E,5E,7E)-4-[3-(2-carboxyethoxy)propyl]-7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-sulfonate?

The InChIKey is SJTXFTUKIJCAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N2O15S4/c1-36(2)29-24-27(57(48,49)50)13-15-31(29)38(18-22-55(42,43)44)33(36)11-5-8-26(10-7-20-54-21-17-35(40)41)9-6-12-34-37(3,4)30-25-28(58(51,52)53)14-16-32(30)39(34)19-23-56(45,46)47/h5-6,8-9,11-16,24-25H,7,10,17-23H2,1-4H3,(H4-,40,41,42,43,44,45,46,47,48,49,50,51,52,53).

What are the key properties of 2-[(1E,3E,5E,7E)-4-[3-(2-carboxyethoxy)propyl]-7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-sulfonate?

2-[(1E,3E,5E,7E)-4-[3-(2-carboxyethoxy)propyl]-7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-sulfonate has a molecular weight of 887.04 g/mol, XLogP of 3.98, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1E,3E,5E,7E)-4-[3-(2-carboxyethoxy)propyl]-7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-sulfonate is sourced from PubChem (CID 173193713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).