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

C44H51N2O13S3+ — CID 154034153

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

3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid (PubChem CID 154034153) has the molecular formula C44H51N2O13S3+ and a molecular weight of 912.09 g/mol. Its IUPAC name is 3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid
• PubChem CID: 154034153
• Molecular Formula: C44H51N2O13S3+
• Molecular Weight: 912.09 g/mol
• Exact Mass: 911.25
• IUPAC Name: 3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid
• SMILES: CCOC(=O)C1(C(=O)O)CC(=CC=C2N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C=C(C=CC2=[N+](CCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)C1
• InChI: InChI=1S/C44H50N2O13S3/c1-6-59-41(49)44(40(47)48)27-29(13-19-37-42(2,3)34-26-32(62(56,57)58)16-18-35(34)45(37)21-9-23-60(50,51)52)25-30(28-44)14-20-38-43(4,5)39-33-12-8-7-11-31(33)15-17-36(39)46(38)22-10-24-61(53,54)55/h7-8,11-20,25-26H,6,9-10,21-24,27-28H2,1-5H3,(H3-,47,48,50,51,52,53,54,55,56,57,58)/p+1
• InChIKey: DGLLZMAMRKLDSH-UHFFFAOYSA-O
• XLogP: 6.54
• TPSA: 232.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.09
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid (CID 154034153) is 3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid.

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

The canonical SMILES for 3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid is CCOC(=O)C1(C(=O)O)CC(=CC=C2N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C=C(C=CC2=[N+](CCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)C1.

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

The InChIKey is DGLLZMAMRKLDSH-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H50N2O13S3/c1-6-59-41(49)44(40(47)48)27-29(13-19-37-42(2,3)34-26-32(62(56,57)58)16-18-35(34)45(37)21-9-23-60(50,51)52)25-30(28-44)14-20-38-43(4,5)39-33-12-8-7-11-31(33)15-17-36(39)46(38)22-10-24-61(53,54)55/h7-8,11-20,25-26H,6,9-10,21-24,27-28H2,1-5H3,(H3-,47,48,50,51,52,53,54,55,56,57,58)/p+1.

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

3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 912.09 g/mol, XLogP of 6.54, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 154034153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).