4-[6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[6-oxo-6-(sulfoamino)hexyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoyloxy]butanoic acid bromide

C46H59BrClN3O8S — CID 56966808

About 4-[6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[6-oxo-6-(sulfoamino)hexyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoyloxy]butanoic acid bromide

4-[6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[6-oxo-6-(sulfoamino)hexyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoyloxy]butanoic acid bromide (PubChem CID 56966808) has the molecular formula C46H59BrClN3O8S and a molecular weight of 929.41 g/mol. Its IUPAC name is 4-[6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[6-oxo-6-(sulfoamino)hexyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoyloxy]butanoic acid bromide.

Molecular Properties

• Compound Name: 4-[6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[6-oxo-6-(sulfoamino)hexyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoyloxy]butanoic acid bromide
• PubChem CID: 56966808
• Molecular Formula: C46H59BrClN3O8S
• Molecular Weight: 929.41 g/mol
• Exact Mass: 927.29
• IUPAC Name: 4-[6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[6-oxo-6-(sulfoamino)hexyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoyloxy]butanoic acid bromide
• SMILES: CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCCC(=O)OCCCC(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCCC(=O)NS(=O)(=O)O)c2ccccc21.[Br-]
• InChI: InChI=1S/C46H58ClN3O8S.BrH/c1-45(2)35-19-9-11-21-37(35)49(30-13-5-7-23-41(51)48-59(55,56)57)39(45)28-26-33-17-15-18-34(44(33)47)27-29-40-46(3,4)36-20-10-12-22-38(36)50(40)31-14-6-8-25-43(54)58-32-16-24-42(52)53;/h9-12,19-22,26-29H,5-8,13-18,23-25,30-32H2,1-4H3,(H2-,48,51,52,53,55,56,57);1H
• InChIKey: HQOHGYBUJOCIOQ-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 153.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.41
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[6-oxo-6-(sulfoamino)hexyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoyloxy]butanoic acid bromide?

The IUPAC name of 4-[6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[6-oxo-6-(sulfoamino)hexyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoyloxy]butanoic acid bromide (CID 56966808) is 4-[6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[6-oxo-6-(sulfoamino)hexyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoyloxy]butanoic acid bromide.

What is the SMILES notation for 4-[6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[6-oxo-6-(sulfoamino)hexyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoyloxy]butanoic acid bromide?

The canonical SMILES for 4-[6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[6-oxo-6-(sulfoamino)hexyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoyloxy]butanoic acid bromide is CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCCC(=O)OCCCC(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCCC(=O)NS(=O)(=O)O)c2ccccc21.[Br-].

What is the InChIKey of 4-[6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[6-oxo-6-(sulfoamino)hexyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoyloxy]butanoic acid bromide?

The InChIKey is HQOHGYBUJOCIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58ClN3O8S.BrH/c1-45(2)35-19-9-11-21-37(35)49(30-13-5-7-23-41(51)48-59(55,56)57)39(45)28-26-33-17-15-18-34(44(33)47)27-29-40-46(3,4)36-20-10-12-22-38(36)50(40)31-14-6-8-25-43(54)58-32-16-24-42(52)53;/h9-12,19-22,26-29H,5-8,13-18,23-25,30-32H2,1-4H3,(H2-,48,51,52,53,55,56,57);1H.

What are the key properties of 4-[6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[6-oxo-6-(sulfoamino)hexyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoyloxy]butanoic acid bromide?

4-[6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[6-oxo-6-(sulfoamino)hexyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoyloxy]butanoic acid bromide has a molecular weight of 929.41 g/mol, XLogP of 6.36, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[6-oxo-6-(sulfoamino)hexyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoyloxy]butanoic acid bromide is sourced from PubChem (CID 56966808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).