6-[2-[2-[3-[2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-hexylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid

C55H69N2O2S+ — CID 91446665

About 6-[2-[2-[3-[2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-hexylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid

6-[2-[2-[3-[2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-hexylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid (PubChem CID 91446665) has the molecular formula C55H69N2O2S+ and a molecular weight of 822.24 g/mol. Its IUPAC name is 6-[2-[2-[3-[2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-hexylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[2-[3-[2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-hexylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid
• PubChem CID: 91446665
• Molecular Formula: C55H69N2O2S+
• Molecular Weight: 822.24 g/mol
• Exact Mass: 821.51
• IUPAC Name: 6-[2-[2-[3-[2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-hexylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid
• SMILES: CCCCCCSC1=C(C=CC2=[N+](CCCCC)c3ccc4ccccc4c3C2(C)C)CCCC1=CC=C1N(CCCCCC(=O)O)c2ccc3ccccc3c2C1(C)C
• InChI: InChI=1S/C55H68N2O2S/c1-7-9-11-20-39-60-53-42(31-35-48-54(3,4)51-44-26-16-14-22-40(44)29-33-46(51)56(48)37-18-10-8-2)24-21-25-43(53)32-36-49-55(5,6)52-45-27-17-15-23-41(45)30-34-47(52)57(49)38-19-12-13-28-50(58)59/h14-17,22-23,26-27,29-36H,7-13,18-21,24-25,28,37-39H2,1-6H3/p+1
• InChIKey: DHVKFXOGTNWKJM-UHFFFAOYSA-O
• XLogP: 15.12
• TPSA: 43.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.24
LogP ≤ 5	15.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[3-[2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-hexylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid?

The IUPAC name of 6-[2-[2-[3-[2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-hexylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid (CID 91446665) is 6-[2-[2-[3-[2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-hexylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[2-[3-[2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-hexylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid?

The canonical SMILES for 6-[2-[2-[3-[2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-hexylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid is CCCCCCSC1=C(C=CC2=[N+](CCCCC)c3ccc4ccccc4c3C2(C)C)CCCC1=CC=C1N(CCCCCC(=O)O)c2ccc3ccccc3c2C1(C)C.

What is the InChIKey of 6-[2-[2-[3-[2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-hexylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid?

The InChIKey is DHVKFXOGTNWKJM-UHFFFAOYSA-O. The full InChI is InChI=1S/C55H68N2O2S/c1-7-9-11-20-39-60-53-42(31-35-48-54(3,4)51-44-26-16-14-22-40(44)29-33-46(51)56(48)37-18-10-8-2)24-21-25-43(53)32-36-49-55(5,6)52-45-27-17-15-23-41(45)30-34-47(52)57(49)38-19-12-13-28-50(58)59/h14-17,22-23,26-27,29-36H,7-13,18-21,24-25,28,37-39H2,1-6H3/p+1.

What are the key properties of 6-[2-[2-[3-[2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-hexylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid?

6-[2-[2-[3-[2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-hexylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid has a molecular weight of 822.24 g/mol, XLogP of 15.12, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-[3-[2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-hexylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid is sourced from PubChem (CID 91446665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).