4-[3,3-dimethyl-2-[(E)-2-[(8Z)-2-oxo-10,11-didehydro-6,7-dihydrocycloocta[g]chromen-3-yl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonic acid

C31H30NO5S+ — CID 118334661

About 4-[3,3-dimethyl-2-[(E)-2-[(8Z)-2-oxo-10,11-didehydro-6,7-dihydrocycloocta[g]chromen-3-yl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonic acid

4-[3,3-dimethyl-2-[(E)-2-[(8Z)-2-oxo-10,11-didehydro-6,7-dihydrocycloocta[g]chromen-3-yl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonic acid (PubChem CID 118334661) has the molecular formula C31H30NO5S+ and a molecular weight of 528.65 g/mol. Its IUPAC name is 4-[3,3-dimethyl-2-[(E)-2-[(8Z)-2-oxo-10,11-didehydro-6,7-dihydrocycloocta[g]chromen-3-yl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[3,3-dimethyl-2-[(E)-2-[(8Z)-2-oxo-10,11-didehydro-6,7-dihydrocycloocta[g]chromen-3-yl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonic acid
• PubChem CID: 118334661
• Molecular Formula: C31H30NO5S+
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.18
• IUPAC Name: 4-[3,3-dimethyl-2-[(E)-2-[(8Z)-2-oxo-10,11-didehydro-6,7-dihydrocycloocta[g]chromen-3-yl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonic acid
• SMILES: CC1(C)C(/C=C/c2cc3cc4c(cc3oc2=O)C#C/C=C\CC4)=[N+](CCCCS(=O)(=O)O)c2ccccc21
• InChI: InChI=1S/C31H29NO5S/c1-31(2)26-13-7-8-14-27(26)32(17-9-10-18-38(34,35)36)29(31)16-15-24-20-25-19-22-11-5-3-4-6-12-23(22)21-28(25)37-30(24)33/h3-4,7-8,13-16,19-21H,5,9-11,17-18H2,1-2H3/p+1/b4-3-,16-15+
• InChIKey: CGPJQBMMWYSZPZ-MLOLRHNGSA-O
• XLogP: 5.40
• TPSA: 87.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3,3-dimethyl-2-[(E)-2-[(8Z)-2-oxo-10,11-didehydro-6,7-dihydrocycloocta[g]chromen-3-yl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[3,3-dimethyl-2-[(E)-2-[(8Z)-2-oxo-10,11-didehydro-6,7-dihydrocycloocta[g]chromen-3-yl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonic acid (CID 118334661) is 4-[3,3-dimethyl-2-[(E)-2-[(8Z)-2-oxo-10,11-didehydro-6,7-dihydrocycloocta[g]chromen-3-yl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[3,3-dimethyl-2-[(E)-2-[(8Z)-2-oxo-10,11-didehydro-6,7-dihydrocycloocta[g]chromen-3-yl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[3,3-dimethyl-2-[(E)-2-[(8Z)-2-oxo-10,11-didehydro-6,7-dihydrocycloocta[g]chromen-3-yl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonic acid is CC1(C)C(/C=C/c2cc3cc4c(cc3oc2=O)C#C/C=C\CC4)=[N+](CCCCS(=O)(=O)O)c2ccccc21.

What is the InChIKey of 4-[3,3-dimethyl-2-[(E)-2-[(8Z)-2-oxo-10,11-didehydro-6,7-dihydrocycloocta[g]chromen-3-yl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonic acid?

The InChIKey is CGPJQBMMWYSZPZ-MLOLRHNGSA-O. The full InChI is InChI=1S/C31H29NO5S/c1-31(2)26-13-7-8-14-27(26)32(17-9-10-18-38(34,35)36)29(31)16-15-24-20-25-19-22-11-5-3-4-6-12-23(22)21-28(25)37-30(24)33/h3-4,7-8,13-16,19-21H,5,9-11,17-18H2,1-2H3/p+1/b4-3-,16-15+.

What are the key properties of 4-[3,3-dimethyl-2-[(E)-2-[(8Z)-2-oxo-10,11-didehydro-6,7-dihydrocycloocta[g]chromen-3-yl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonic acid?

4-[3,3-dimethyl-2-[(E)-2-[(8Z)-2-oxo-10,11-didehydro-6,7-dihydrocycloocta[g]chromen-3-yl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonic acid has a molecular weight of 528.65 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,3-dimethyl-2-[(E)-2-[(8Z)-2-oxo-10,11-didehydro-6,7-dihydrocycloocta[g]chromen-3-yl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 118334661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).