3-[(2E)-2-[(2Z,4E)-3-[1-[6-[(19-amino-1,2-dihydroxynonadecan-3-yl)amino]-6-oxohexyl]pyridin-1-ium-4-yl]-5-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonic acid

C63H97N5O9S2+2 — CID 90225675

About 3-[(2E)-2-[(2Z,4E)-3-[1-[6-[(19-amino-1,2-dihydroxynonadecan-3-yl)amino]-6-oxohexyl]pyridin-1-ium-4-yl]-5-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonic acid

3-[(2E)-2-[(2Z,4E)-3-[1-[6-[(19-amino-1,2-dihydroxynonadecan-3-yl)amino]-6-oxohexyl]pyridin-1-ium-4-yl]-5-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonic acid (PubChem CID 90225675) has the molecular formula C63H97N5O9S2+2 and a molecular weight of 1132.63 g/mol. Its IUPAC name is 3-[(2E)-2-[(2Z,4E)-3-[1-[6-[(19-amino-1,2-dihydroxynonadecan-3-yl)amino]-6-oxohexyl]pyridin-1-ium-4-yl]-5-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(2Z,4E)-3-[1-[6-[(19-amino-1,2-dihydroxynonadecan-3-yl)amino]-6-oxohexyl]pyridin-1-ium-4-yl]-5-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonic acid
• PubChem CID: 90225675
• Molecular Formula: C63H97N5O9S2+2
• Molecular Weight: 1132.63 g/mol
• Exact Mass: 1131.67
• IUPAC Name: 3-[(2E)-2-[(2Z,4E)-3-[1-[6-[(19-amino-1,2-dihydroxynonadecan-3-yl)amino]-6-oxohexyl]pyridin-1-ium-4-yl]-5-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonic acid
• SMILES: Cc1ccc2c(c1)C(C)(C)C(/C=C/C(=C/C=C1/N(CCCS(=O)(=O)O)c3ccc(C)cc3C1(C)C)c1cc[n+](CCCCCC(=O)NC(CCCCCCCCCCCCCCCCN)C(O)CO)cc1)=[N+]2CCCS(=O)(=O)O
• InChI: InChI=1S/C63H95N5O9S2/c1-49-28-32-56-53(46-49)62(3,4)59(67(56)40-24-44-78(72,73)74)34-30-51(31-35-60-63(5,6)54-47-50(2)29-33-57(54)68(60)41-25-45-79(75,76)77)52-36-42-66(43-37-52)39-23-19-21-27-61(71)65-55(58(70)48-69)26-20-17-15-13-11-9-7-8-10-12-14-16-18-22-38-64/h28-37,42-43,46-47,55,58,69-70H,7-27,38-41,44-45,48,64H2,1-6H3,(H-2,65,71,72,73,74,75,76,77)/p+2
• InChIKey: FOVGLHYBQYCKFD-UHFFFAOYSA-P
• XLogP: 11.05
• TPSA: 214.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 37
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.63
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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 3-[(2E)-2-[(2Z,4E)-3-[1-[6-[(19-amino-1,2-dihydroxynonadecan-3-yl)amino]-6-oxohexyl]pyridin-1-ium-4-yl]-5-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(2E)-2-[(2Z,4E)-3-[1-[6-[(19-amino-1,2-dihydroxynonadecan-3-yl)amino]-6-oxohexyl]pyridin-1-ium-4-yl]-5-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonic acid (CID 90225675) is 3-[(2E)-2-[(2Z,4E)-3-[1-[6-[(19-amino-1,2-dihydroxynonadecan-3-yl)amino]-6-oxohexyl]pyridin-1-ium-4-yl]-5-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[(2E)-2-[(2Z,4E)-3-[1-[6-[(19-amino-1,2-dihydroxynonadecan-3-yl)amino]-6-oxohexyl]pyridin-1-ium-4-yl]-5-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[(2E)-2-[(2Z,4E)-3-[1-[6-[(19-amino-1,2-dihydroxynonadecan-3-yl)amino]-6-oxohexyl]pyridin-1-ium-4-yl]-5-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonic acid is Cc1ccc2c(c1)C(C)(C)C(/C=C/C(=C/C=C1/N(CCCS(=O)(=O)O)c3ccc(C)cc3C1(C)C)c1cc[n+](CCCCCC(=O)NC(CCCCCCCCCCCCCCCCN)C(O)CO)cc1)=[N+]2CCCS(=O)(=O)O.

What is the InChIKey of 3-[(2E)-2-[(2Z,4E)-3-[1-[6-[(19-amino-1,2-dihydroxynonadecan-3-yl)amino]-6-oxohexyl]pyridin-1-ium-4-yl]-5-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonic acid?

The InChIKey is FOVGLHYBQYCKFD-UHFFFAOYSA-P. The full InChI is InChI=1S/C63H95N5O9S2/c1-49-28-32-56-53(46-49)62(3,4)59(67(56)40-24-44-78(72,73)74)34-30-51(31-35-60-63(5,6)54-47-50(2)29-33-57(54)68(60)41-25-45-79(75,76)77)52-36-42-66(43-37-52)39-23-19-21-27-61(71)65-55(58(70)48-69)26-20-17-15-13-11-9-7-8-10-12-14-16-18-22-38-64/h28-37,42-43,46-47,55,58,69-70H,7-27,38-41,44-45,48,64H2,1-6H3,(H-2,65,71,72,73,74,75,76,77)/p+2.

What are the key properties of 3-[(2E)-2-[(2Z,4E)-3-[1-[6-[(19-amino-1,2-dihydroxynonadecan-3-yl)amino]-6-oxohexyl]pyridin-1-ium-4-yl]-5-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonic acid?

3-[(2E)-2-[(2Z,4E)-3-[1-[6-[(19-amino-1,2-dihydroxynonadecan-3-yl)amino]-6-oxohexyl]pyridin-1-ium-4-yl]-5-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonic acid has a molecular weight of 1132.63 g/mol, XLogP of 11.05, 37 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(2Z,4E)-3-[1-[6-[(19-amino-1,2-dihydroxynonadecan-3-yl)amino]-6-oxohexyl]pyridin-1-ium-4-yl]-5-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 90225675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).