4-[(2E)-2-[(2E)-2-[2-[4-(5-aminopentylcarbamoyl)cyclohepta-1,3,5-trien-1-yl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

C51H67N4O7S3+ — CID 143581696

About 4-[(2E)-2-[(2E)-2-[2-[4-(5-aminopentylcarbamoyl)cyclohepta-1,3,5-trien-1-yl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

4-[(2E)-2-[(2E)-2-[2-[4-(5-aminopentylcarbamoyl)cyclohepta-1,3,5-trien-1-yl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (PubChem CID 143581696) has the molecular formula C51H67N4O7S3+ and a molecular weight of 944.32 g/mol. Its IUPAC name is 4-[(2E)-2-[(2E)-2-[2-[4-(5-aminopentylcarbamoyl)cyclohepta-1,3,5-trien-1-yl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[(2E)-2-[(2E)-2-[2-[4-(5-aminopentylcarbamoyl)cyclohepta-1,3,5-trien-1-yl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
• PubChem CID: 143581696
• Molecular Formula: C51H67N4O7S3+
• Molecular Weight: 944.32 g/mol
• Exact Mass: 943.42
• IUPAC Name: 4-[(2E)-2-[(2E)-2-[2-[4-(5-aminopentylcarbamoyl)cyclohepta-1,3,5-trien-1-yl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
• SMILES: CC1(C)C(/C=C/C2=C(SC3=CC=C(C(=O)NCCCCCN)C=CC3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccccc21
• InChI: InChI=1S/C51H66N4O7S3/c1-50(2)42-22-6-8-24-44(42)54(34-12-14-36-64(57,58)59)46(50)30-27-38-18-16-19-39(48(38)63-41-21-17-20-40(26-29-41)49(56)53-33-11-5-10-32-52)28-31-47-51(3,4)43-23-7-9-25-45(43)55(47)35-13-15-37-65(60,61)62/h6-9,17,20,22-31H,5,10-16,18-19,21,32-37,52H2,1-4H3,(H2-,53,56,57,58,59,60,61,62)/p+1
• InChIKey: MFPZMGTUNRIAGX-UHFFFAOYSA-O
• XLogP: 9.75
• TPSA: 170.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.32
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 4-[(2E)-2-[(2E)-2-[2-[4-(5-aminopentylcarbamoyl)cyclohepta-1,3,5-trien-1-yl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[(2E)-2-[(2E)-2-[2-[4-(5-aminopentylcarbamoyl)cyclohepta-1,3,5-trien-1-yl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (CID 143581696) is 4-[(2E)-2-[(2E)-2-[2-[4-(5-aminopentylcarbamoyl)cyclohepta-1,3,5-trien-1-yl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[(2E)-2-[(2E)-2-[2-[4-(5-aminopentylcarbamoyl)cyclohepta-1,3,5-trien-1-yl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[(2E)-2-[(2E)-2-[2-[4-(5-aminopentylcarbamoyl)cyclohepta-1,3,5-trien-1-yl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is CC1(C)C(/C=C/C2=C(SC3=CC=C(C(=O)NCCCCCN)C=CC3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccccc21.

What is the InChIKey of 4-[(2E)-2-[(2E)-2-[2-[4-(5-aminopentylcarbamoyl)cyclohepta-1,3,5-trien-1-yl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The InChIKey is MFPZMGTUNRIAGX-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H66N4O7S3/c1-50(2)42-22-6-8-24-44(42)54(34-12-14-36-64(57,58)59)46(50)30-27-38-18-16-19-39(48(38)63-41-21-17-20-40(26-29-41)49(56)53-33-11-5-10-32-52)28-31-47-51(3,4)43-23-7-9-25-45(43)55(47)35-13-15-37-65(60,61)62/h6-9,17,20,22-31H,5,10-16,18-19,21,32-37,52H2,1-4H3,(H2-,53,56,57,58,59,60,61,62)/p+1.

What are the key properties of 4-[(2E)-2-[(2E)-2-[2-[4-(5-aminopentylcarbamoyl)cyclohepta-1,3,5-trien-1-yl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

4-[(2E)-2-[(2E)-2-[2-[4-(5-aminopentylcarbamoyl)cyclohepta-1,3,5-trien-1-yl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid has a molecular weight of 944.32 g/mol, XLogP of 9.75, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-2-[(2E)-2-[2-[4-(5-aminopentylcarbamoyl)cyclohepta-1,3,5-trien-1-yl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 143581696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).