(5E)-3-[(E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-1-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid

C48H53N2O10S2+ — CID 90434862

About (5E)-3-[(E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-1-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid

(5E)-3-[(E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-1-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid (PubChem CID 90434862) has the molecular formula C48H53N2O10S2+ and a molecular weight of 882.09 g/mol. Its IUPAC name is (5E)-3-[(E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-1-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: (5E)-3-[(E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-1-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid
• PubChem CID: 90434862
• Molecular Formula: C48H53N2O10S2+
• Molecular Weight: 882.09 g/mol
• Exact Mass: 881.31
• IUPAC Name: (5E)-3-[(E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-1-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid
• SMILES: CCOC(=O)C1(C(=O)O)CC(/C=C/C2=[N+](CCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=C/C(=C/C=C2/N(CCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)C1
• InChI: InChI=1S/C48H52N2O10S2/c1-6-60-45(53)48(44(51)52)30-32(17-23-40-46(2,3)42-36-15-9-7-13-34(36)19-21-38(42)49(40)25-11-27-61(54,55)56)29-33(31-48)18-24-41-47(4,5)43-37-16-10-8-14-35(37)20-22-39(43)50(41)26-12-28-62(57,58)59/h7-10,13-24,29H,6,11-12,25-28,30-31H2,1-5H3,(H2-,51,52,54,55,56,57,58,59)/p+1
• InChIKey: MJAWECCNALQRGL-UHFFFAOYSA-O
• XLogP: 8.44
• TPSA: 178.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.09
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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 (5E)-3-[(E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-1-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid?

The IUPAC name of (5E)-3-[(E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-1-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid (CID 90434862) is (5E)-3-[(E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-1-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for (5E)-3-[(E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-1-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for (5E)-3-[(E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-1-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid is CCOC(=O)C1(C(=O)O)CC(/C=C/C2=[N+](CCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=C/C(=C/C=C2/N(CCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)C1.

What is the InChIKey of (5E)-3-[(E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-1-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid?

The InChIKey is MJAWECCNALQRGL-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H52N2O10S2/c1-6-60-45(53)48(44(51)52)30-32(17-23-40-46(2,3)42-36-15-9-7-13-34(36)19-21-38(42)49(40)25-11-27-61(54,55)56)29-33(31-48)18-24-41-47(4,5)43-37-16-10-8-14-35(37)20-22-39(43)50(41)26-12-28-62(57,58)59/h7-10,13-24,29H,6,11-12,25-28,30-31H2,1-5H3,(H2-,51,52,54,55,56,57,58,59)/p+1.

What are the key properties of (5E)-3-[(E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-1-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid?

(5E)-3-[(E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-1-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 882.09 g/mol, XLogP of 8.44, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-1-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 90434862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).