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

C40H57N2O13S4+ — CID 170621430

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

(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(6-methyl-5-oxoheptyl)-1-(3-sulfopropyl)indole-5-sulfonic acid;ethane (PubChem CID 170621430) has the molecular formula C40H57N2O13S4+ and a molecular weight of 902.16 g/mol. Its IUPAC name is (2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(6-methyl-5-oxoheptyl)-1-(3-sulfopropyl)indole-5-sulfonic acid;ethane.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(6-methyl-5-oxoheptyl)-1-(3-sulfopropyl)indole-5-sulfonic acid;ethane
• PubChem CID: 170621430
• Molecular Formula: C40H57N2O13S4+
• Molecular Weight: 902.16 g/mol
• Exact Mass: 901.27
• IUPAC Name: (2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(6-methyl-5-oxoheptyl)-1-(3-sulfopropyl)indole-5-sulfonic acid;ethane
• SMILES: CC.CC(C)C(=O)CCCCC1(C)/C(=C\C=C\C=C\C2=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C38H50N2O13S4.C2H6/c1-27(2)34(41)13-9-10-20-38(5)31-26-29(57(51,52)53)17-19-33(31)40(22-12-24-55(45,46)47)36(38)15-8-6-7-14-35-37(3,4)30-25-28(56(48,49)50)16-18-32(30)39(35)21-11-23-54(42,43)44;1-2/h6-8,14-19,25-27H,9-13,20-24H2,1-5H3,(H3-,42,43,44,45,46,47,48,49,50,51,52,53);1-2H3/p+1
• InChIKey: FHTDSEPKPUIFOT-UHFFFAOYSA-O
• XLogP: 6.70
• TPSA: 240.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.16
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of (2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(6-methyl-5-oxoheptyl)-1-(3-sulfopropyl)indole-5-sulfonic acid;ethane (CID 170621430) is (2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(6-methyl-5-oxoheptyl)-1-(3-sulfopropyl)indole-5-sulfonic acid;ethane.

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

The canonical SMILES for (2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(6-methyl-5-oxoheptyl)-1-(3-sulfopropyl)indole-5-sulfonic acid;ethane is CC.CC(C)C(=O)CCCCC1(C)/C(=C\C=C\C=C\C2=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.

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

The InChIKey is FHTDSEPKPUIFOT-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H50N2O13S4.C2H6/c1-27(2)34(41)13-9-10-20-38(5)31-26-29(57(51,52)53)17-19-33(31)40(22-12-24-55(45,46)47)36(38)15-8-6-7-14-35-37(3,4)30-25-28(56(48,49)50)16-18-32(30)39(35)21-11-23-54(42,43)44;1-2/h6-8,14-19,25-27H,9-13,20-24H2,1-5H3,(H3-,42,43,44,45,46,47,48,49,50,51,52,53);1-2H3/p+1.

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

(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(6-methyl-5-oxoheptyl)-1-(3-sulfopropyl)indole-5-sulfonic acid;ethane has a molecular weight of 902.16 g/mol, XLogP of 6.70, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(6-methyl-5-oxoheptyl)-1-(3-sulfopropyl)indole-5-sulfonic acid;ethane is sourced from PubChem (CID 170621430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).