6-[(2E)-3,3-dimethyl-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoic acid

C37H45N2O2+ — CID 171705499

About 6-[(2E)-3,3-dimethyl-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoic acid

6-[(2E)-3,3-dimethyl-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoic acid (PubChem CID 171705499) has the molecular formula C37H45N2O2+ and a molecular weight of 549.78 g/mol. Its IUPAC name is 6-[(2E)-3,3-dimethyl-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(2E)-3,3-dimethyl-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoic acid
• PubChem CID: 171705499
• Molecular Formula: C37H45N2O2+
• Molecular Weight: 549.78 g/mol
• Exact Mass: 549.35
• IUPAC Name: 6-[(2E)-3,3-dimethyl-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoic acid
• SMILES: C[N+]1=C(/C=C\C2=C/C(=C/C=C3/N(CCCCCC(=O)O)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C37H44N2O2/c1-36(2)29-16-8-10-18-31(29)38(5)33(36)23-21-27-14-13-15-28(26-27)22-24-34-37(3,4)30-17-9-11-19-32(30)39(34)25-12-6-7-20-35(40)41/h8-11,16-19,21-24,26H,6-7,12-15,20,25H2,1-5H3/p+1
• InChIKey: JDYZFLVOSHJYKA-UHFFFAOYSA-O
• XLogP: 8.61
• TPSA: 43.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.78
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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-[(2E)-3,3-dimethyl-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoic acid?

The IUPAC name of 6-[(2E)-3,3-dimethyl-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoic acid (CID 171705499) is 6-[(2E)-3,3-dimethyl-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoic acid.

What is the SMILES notation for 6-[(2E)-3,3-dimethyl-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoic acid?

The canonical SMILES for 6-[(2E)-3,3-dimethyl-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoic acid is C[N+]1=C(/C=C\C2=C/C(=C/C=C3/N(CCCCCC(=O)O)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21.

What is the InChIKey of 6-[(2E)-3,3-dimethyl-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoic acid?

The InChIKey is JDYZFLVOSHJYKA-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H44N2O2/c1-36(2)29-16-8-10-18-31(29)38(5)33(36)23-21-27-14-13-15-28(26-27)22-24-34-37(3,4)30-17-9-11-19-32(30)39(34)25-12-6-7-20-35(40)41/h8-11,16-19,21-24,26H,6-7,12-15,20,25H2,1-5H3/p+1.

What are the key properties of 6-[(2E)-3,3-dimethyl-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoic acid?

6-[(2E)-3,3-dimethyl-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoic acid has a molecular weight of 549.78 g/mol, XLogP of 8.61, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2E)-3,3-dimethyl-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoic acid is sourced from PubChem (CID 171705499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).