(2Z)-3-[6-(3-aminopropylamino)-6-oxohexyl]-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid

C39H55N4O13S4+ — CID 172653571

About (2Z)-3-[6-(3-aminopropylamino)-6-oxohexyl]-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid

(2Z)-3-[6-(3-aminopropylamino)-6-oxohexyl]-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid (PubChem CID 172653571) has the molecular formula C39H55N4O13S4+ and a molecular weight of 916.15 g/mol. Its IUPAC name is (2Z)-3-[6-(3-aminopropylamino)-6-oxohexyl]-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2Z)-3-[6-(3-aminopropylamino)-6-oxohexyl]-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid
• PubChem CID: 172653571
• Molecular Formula: C39H55N4O13S4+
• Molecular Weight: 916.15 g/mol
• Exact Mass: 915.26
• IUPAC Name: (2Z)-3-[6-(3-aminopropylamino)-6-oxohexyl]-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid
• SMILES: CC1(C)C(/C=C/C=C/C=C2\N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCCCC(=O)NCCCN)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C39H54N4O13S4/c1-38(2)31-27-29(59(51,52)53)16-18-33(31)42(23-11-25-57(45,46)47)35(38)13-6-4-7-14-36-39(3,20-9-5-8-15-37(44)41-22-10-21-40)32-28-30(60(54,55)56)17-19-34(32)43(36)24-12-26-58(48,49)50/h4,6-7,13-14,16-19,27-28H,5,8-12,15,20-26,40H2,1-3H3,(H4-,41,44,45,46,47,48,49,50,51,52,53,54,55,56)/p+1
• InChIKey: XLQNMMOMWZUPTR-UHFFFAOYSA-O
• XLogP: 4.30
• TPSA: 278.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.15
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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 (2Z)-3-[6-(3-aminopropylamino)-6-oxohexyl]-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The IUPAC name of (2Z)-3-[6-(3-aminopropylamino)-6-oxohexyl]-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid (CID 172653571) is (2Z)-3-[6-(3-aminopropylamino)-6-oxohexyl]-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid.

What is the SMILES notation for (2Z)-3-[6-(3-aminopropylamino)-6-oxohexyl]-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The canonical SMILES for (2Z)-3-[6-(3-aminopropylamino)-6-oxohexyl]-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid is CC1(C)C(/C=C/C=C/C=C2\N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCCCC(=O)NCCCN)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of (2Z)-3-[6-(3-aminopropylamino)-6-oxohexyl]-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The InChIKey is XLQNMMOMWZUPTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H54N4O13S4/c1-38(2)31-27-29(59(51,52)53)16-18-33(31)42(23-11-25-57(45,46)47)35(38)13-6-4-7-14-36-39(3,20-9-5-8-15-37(44)41-22-10-21-40)32-28-30(60(54,55)56)17-19-34(32)43(36)24-12-26-58(48,49)50/h4,6-7,13-14,16-19,27-28H,5,8-12,15,20-26,40H2,1-3H3,(H4-,41,44,45,46,47,48,49,50,51,52,53,54,55,56)/p+1.

What are the key properties of (2Z)-3-[6-(3-aminopropylamino)-6-oxohexyl]-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

(2Z)-3-[6-(3-aminopropylamino)-6-oxohexyl]-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid has a molecular weight of 916.15 g/mol, XLogP of 4.30, 22 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-[6-(3-aminopropylamino)-6-oxohexyl]-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid is sourced from PubChem (CID 172653571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).