3-[[4-[(E,3E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethylazaniumyl]propane-1-sulfonate

C35H44N2O10S2 — CID 144584067

About 3-[[4-[(E,3E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethylazaniumyl]propane-1-sulfonate

3-[[4-[(E,3E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethylazaniumyl]propane-1-sulfonate (PubChem CID 144584067) has the molecular formula C35H44N2O10S2 and a molecular weight of 716.88 g/mol. Its IUPAC name is 3-[[4-[(E,3E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethylazaniumyl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[[4-[(E,3E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethylazaniumyl]propane-1-sulfonate
• PubChem CID: 144584067
• Molecular Formula: C35H44N2O10S2
• Molecular Weight: 716.88 g/mol
• Exact Mass: 716.24
• IUPAC Name: 3-[[4-[(E,3E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethylazaniumyl]propane-1-sulfonate
• SMILES: CC/[N+](CCCS(=O)(=O)[O-])=c1/ccc2c(/C=C/C=C3/N(CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCOC)ccoc-2c1
• InChI: InChI=1S/C35H44N2O10S2/c1-4-36(19-9-23-48(40,41)42)27-13-15-29-26(17-21-47-32(29)24-27)10-8-11-33-35(2,18-22-46-3)30-25-28(49(43,44)45)14-16-31(30)37(33)20-7-5-6-12-34(38)39/h8,10-11,13-17,21,24-25H,4-7,9,12,18-20,22-23H2,1-3H3,(H2-,38,39,40,41,42,43,44,45)
• InChIKey: XUMQTWRTCGGRAY-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 177.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.88
LogP ≤ 5	4.72
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(E,3E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethylazaniumyl]propane-1-sulfonate?

The IUPAC name of 3-[[4-[(E,3E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethylazaniumyl]propane-1-sulfonate (CID 144584067) is 3-[[4-[(E,3E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethylazaniumyl]propane-1-sulfonate.

What is the SMILES notation for 3-[[4-[(E,3E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethylazaniumyl]propane-1-sulfonate?

The canonical SMILES for 3-[[4-[(E,3E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethylazaniumyl]propane-1-sulfonate is CC/[N+](CCCS(=O)(=O)[O-])=c1/ccc2c(/C=C/C=C3/N(CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCOC)ccoc-2c1.

What is the InChIKey of 3-[[4-[(E,3E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethylazaniumyl]propane-1-sulfonate?

The InChIKey is XUMQTWRTCGGRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N2O10S2/c1-4-36(19-9-23-48(40,41)42)27-13-15-29-26(17-21-47-32(29)24-27)10-8-11-33-35(2,18-22-46-3)30-25-28(49(43,44)45)14-16-31(30)37(33)20-7-5-6-12-34(38)39/h8,10-11,13-17,21,24-25H,4-7,9,12,18-20,22-23H2,1-3H3,(H2-,38,39,40,41,42,43,44,45).

What are the key properties of 3-[[4-[(E,3E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethylazaniumyl]propane-1-sulfonate?

3-[[4-[(E,3E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethylazaniumyl]propane-1-sulfonate has a molecular weight of 716.88 g/mol, XLogP of 4.72, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(E,3E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 144584067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).