6-[2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid

C42H55N2O8S2+ — CID 159790448

About 6-[2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid

6-[2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid (PubChem CID 159790448) has the molecular formula C42H55N2O8S2+ and a molecular weight of 780.04 g/mol. Its IUPAC name is 6-[2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid
• PubChem CID: 159790448
• Molecular Formula: C42H55N2O8S2+
• Molecular Weight: 780.04 g/mol
• Exact Mass: 779.34
• IUPAC Name: 6-[2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid
• SMILES: CC1=C(C=CC2=[N+](CCCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)CCCC1=CC=C1N(CCCCCC(=O)O)c2ccc(C)cc2C1(C)C
• InChI: InChI=1S/C42H54N2O8S2/c1-29-16-20-36-34(27-29)41(3,4)38(43(36)24-9-7-8-15-40(45)46)22-17-31-13-12-14-32(30(31)2)18-23-39-42(5,6)35-28-33(54(50,51)52)19-21-37(35)44(39)25-10-11-26-53(47,48)49/h16-23,27-28H,7-15,24-26H2,1-6H3,(H2-,45,46,47,48,49,50,51,52)/p+1
• InChIKey: DLNFNNQBKUUWOS-UHFFFAOYSA-O
• XLogP: 8.60
• TPSA: 152.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.04
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 6-[2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid?

The IUPAC name of 6-[2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid (CID 159790448) is 6-[2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid?

The canonical SMILES for 6-[2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid is CC1=C(C=CC2=[N+](CCCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)CCCC1=CC=C1N(CCCCCC(=O)O)c2ccc(C)cc2C1(C)C.

What is the InChIKey of 6-[2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid?

The InChIKey is DLNFNNQBKUUWOS-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H54N2O8S2/c1-29-16-20-36-34(27-29)41(3,4)38(43(36)24-9-7-8-15-40(45)46)22-17-31-13-12-14-32(30(31)2)18-23-39-42(5,6)35-28-33(54(50,51)52)19-21-37(35)44(39)25-10-11-26-53(47,48)49/h16-23,27-28H,7-15,24-26H2,1-6H3,(H2-,45,46,47,48,49,50,51,52)/p+1.

What are the key properties of 6-[2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid?

6-[2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid has a molecular weight of 780.04 g/mol, XLogP of 8.60, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid is sourced from PubChem (CID 159790448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).