3-[2-[3-[1-[6-[[17-amino-18-hydroxy-17-(hydroxymethyl)octadecyl]amino]-6-oxohexyl]pyridin-1-ium-4-yl]-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonic acid

C62H95N5O9S2+2 — CID 157074430

About 3-[2-[3-[1-[6-[[17-amino-18-hydroxy-17-(hydroxymethyl)octadecyl]amino]-6-oxohexyl]pyridin-1-ium-4-yl]-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonic acid

3-[2-[3-[1-[6-[[17-amino-18-hydroxy-17-(hydroxymethyl)octadecyl]amino]-6-oxohexyl]pyridin-1-ium-4-yl]-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonic acid (PubChem CID 157074430) has the molecular formula C62H95N5O9S2+2 and a molecular weight of 1118.60 g/mol. Its IUPAC name is 3-[2-[3-[1-[6-[[17-amino-18-hydroxy-17-(hydroxymethyl)octadecyl]amino]-6-oxohexyl]pyridin-1-ium-4-yl]-5-[3,3-dimethyl-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-[2-[3-[1-[6-[[17-amino-18-hydroxy-17-(hydroxymethyl)octadecyl]amino]-6-oxohexyl]pyridin-1-ium-4-yl]-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonic acid
• PubChem CID: 157074430
• Molecular Formula: C62H95N5O9S2+2
• Molecular Weight: 1118.60 g/mol
• Exact Mass: 1117.66
• IUPAC Name: 3-[2-[3-[1-[6-[[17-amino-18-hydroxy-17-(hydroxymethyl)octadecyl]amino]-6-oxohexyl]pyridin-1-ium-4-yl]-5-[3,3-dimethyl-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(=CC=C(C=CC1=[N+](CCCS(=O)(=O)O)c3ccccc3C1(C)C)c1cc[n+](CCCCCC(=O)NCCCCCCCCCCCCCCCCC(N)(CO)CO)cc1)N2CCCS(=O)(=O)O
• InChI: InChI=1S/C62H93N5O9S2/c1-50-30-33-56-54(47-50)61(4,5)58(67(56)42-26-46-78(74,75)76)35-32-51(31-34-57-60(2,3)53-27-20-21-28-55(53)66(57)41-25-45-77(71,72)73)52-36-43-65(44-37-52)40-24-18-19-29-59(70)64-39-23-17-15-13-11-9-7-6-8-10-12-14-16-22-38-62(63,48-68)49-69/h20-21,27-28,30-37,43-44,47,68-69H,6-19,22-26,29,38-42,45-46,48-49,63H2,1-5H3,(H-2,64,70,71,72,73,74,75,76)/p+2
• InChIKey: GCHFAGMBHHUKIF-UHFFFAOYSA-P
• XLogP: 10.75
• TPSA: 214.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 37
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1118.60
LogP ≤ 5	10.75
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-[2-[3-[1-[6-[[17-amino-18-hydroxy-17-(hydroxymethyl)octadecyl]amino]-6-oxohexyl]pyridin-1-ium-4-yl]-5-[3,3-dimethyl-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-[2-[3-[1-[6-[[17-amino-18-hydroxy-17-(hydroxymethyl)octadecyl]amino]-6-oxohexyl]pyridin-1-ium-4-yl]-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonic acid (CID 157074430) is 3-[2-[3-[1-[6-[[17-amino-18-hydroxy-17-(hydroxymethyl)octadecyl]amino]-6-oxohexyl]pyridin-1-ium-4-yl]-5-[3,3-dimethyl-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-[2-[3-[1-[6-[[17-amino-18-hydroxy-17-(hydroxymethyl)octadecyl]amino]-6-oxohexyl]pyridin-1-ium-4-yl]-5-[3,3-dimethyl-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-[2-[3-[1-[6-[[17-amino-18-hydroxy-17-(hydroxymethyl)octadecyl]amino]-6-oxohexyl]pyridin-1-ium-4-yl]-5-[3,3-dimethyl-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(=CC=C(C=CC1=[N+](CCCS(=O)(=O)O)c3ccccc3C1(C)C)c1cc[n+](CCCCCC(=O)NCCCCCCCCCCCCCCCCC(N)(CO)CO)cc1)N2CCCS(=O)(=O)O.

What is the InChIKey of 3-[2-[3-[1-[6-[[17-amino-18-hydroxy-17-(hydroxymethyl)octadecyl]amino]-6-oxohexyl]pyridin-1-ium-4-yl]-5-[3,3-dimethyl-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 GCHFAGMBHHUKIF-UHFFFAOYSA-P. The full InChI is InChI=1S/C62H93N5O9S2/c1-50-30-33-56-54(47-50)61(4,5)58(67(56)42-26-46-78(74,75)76)35-32-51(31-34-57-60(2,3)53-27-20-21-28-55(53)66(57)41-25-45-77(71,72)73)52-36-43-65(44-37-52)40-24-18-19-29-59(70)64-39-23-17-15-13-11-9-7-6-8-10-12-14-16-22-38-62(63,48-68)49-69/h20-21,27-28,30-37,43-44,47,68-69H,6-19,22-26,29,38-42,45-46,48-49,63H2,1-5H3,(H-2,64,70,71,72,73,74,75,76)/p+2.

What are the key properties of 3-[2-[3-[1-[6-[[17-amino-18-hydroxy-17-(hydroxymethyl)octadecyl]amino]-6-oxohexyl]pyridin-1-ium-4-yl]-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonic acid?

3-[2-[3-[1-[6-[[17-amino-18-hydroxy-17-(hydroxymethyl)octadecyl]amino]-6-oxohexyl]pyridin-1-ium-4-yl]-5-[3,3-dimethyl-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 1118.60 g/mol, XLogP of 10.75, 37 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[1-[6-[[17-amino-18-hydroxy-17-(hydroxymethyl)octadecyl]amino]-6-oxohexyl]pyridin-1-ium-4-yl]-5-[3,3-dimethyl-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 157074430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).