2-[(E,3Z)-3-(3,3-dimethyl-1-octadecylindol-2-ylidene)prop-1-enyl]-1-heptadecyl-3,3-dimethylindol-1-ium perchlorate

C58H95ClN2O4 — CID 10463512

About 2-[(E,3Z)-3-(3,3-dimethyl-1-octadecylindol-2-ylidene)prop-1-enyl]-1-heptadecyl-3,3-dimethylindol-1-ium perchlorate

2-[(E,3Z)-3-(3,3-dimethyl-1-octadecylindol-2-ylidene)prop-1-enyl]-1-heptadecyl-3,3-dimethylindol-1-ium perchlorate (PubChem CID 10463512) has the molecular formula C58H95ClN2O4 and a molecular weight of 919.86 g/mol. Its IUPAC name is 2-[(E,3Z)-3-(3,3-dimethyl-1-octadecylindol-2-ylidene)prop-1-enyl]-1-heptadecyl-3,3-dimethylindol-1-ium perchlorate.

Molecular Properties

• Compound Name: 2-[(E,3Z)-3-(3,3-dimethyl-1-octadecylindol-2-ylidene)prop-1-enyl]-1-heptadecyl-3,3-dimethylindol-1-ium perchlorate
• PubChem CID: 10463512
• Molecular Formula: C58H95ClN2O4
• Molecular Weight: 919.86 g/mol
• Exact Mass: 918.70
• IUPAC Name: 2-[(E,3Z)-3-(3,3-dimethyl-1-octadecylindol-2-ylidene)prop-1-enyl]-1-heptadecyl-3,3-dimethylindol-1-ium perchlorate
• SMILES: CCCCCCCCCCCCCCCCCCN1/C(=C\C=C\C2=[N+](CCCCCCCCCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C58H95N2.ClHO4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-50-60-54-46-39-37-44-52(54)58(5,6)56(60)48-42-47-55-57(3,4)51-43-36-38-45-53(51)59(55)49-40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;2-1(3,4)5/h36-39,42-48H,7-35,40-41,49-50H2,1-6H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: PSQWEVFXEQMVQA-UHFFFAOYSA-M
• XLogP: 13.68
• TPSA: 98.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 35
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.86
LogP ≤ 5	13.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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 2-[(E,3Z)-3-(3,3-dimethyl-1-octadecylindol-2-ylidene)prop-1-enyl]-1-heptadecyl-3,3-dimethylindol-1-ium perchlorate?

The IUPAC name of 2-[(E,3Z)-3-(3,3-dimethyl-1-octadecylindol-2-ylidene)prop-1-enyl]-1-heptadecyl-3,3-dimethylindol-1-ium perchlorate (CID 10463512) is 2-[(E,3Z)-3-(3,3-dimethyl-1-octadecylindol-2-ylidene)prop-1-enyl]-1-heptadecyl-3,3-dimethylindol-1-ium perchlorate.

What is the SMILES notation for 2-[(E,3Z)-3-(3,3-dimethyl-1-octadecylindol-2-ylidene)prop-1-enyl]-1-heptadecyl-3,3-dimethylindol-1-ium perchlorate?

The canonical SMILES for 2-[(E,3Z)-3-(3,3-dimethyl-1-octadecylindol-2-ylidene)prop-1-enyl]-1-heptadecyl-3,3-dimethylindol-1-ium perchlorate is CCCCCCCCCCCCCCCCCCN1/C(=C\C=C\C2=[N+](CCCCCCCCCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of 2-[(E,3Z)-3-(3,3-dimethyl-1-octadecylindol-2-ylidene)prop-1-enyl]-1-heptadecyl-3,3-dimethylindol-1-ium perchlorate?

The InChIKey is PSQWEVFXEQMVQA-UHFFFAOYSA-M. The full InChI is InChI=1S/C58H95N2.ClHO4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-50-60-54-46-39-37-44-52(54)58(5,6)56(60)48-42-47-55-57(3,4)51-43-36-38-45-53(51)59(55)49-40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;2-1(3,4)5/h36-39,42-48H,7-35,40-41,49-50H2,1-6H3;(H,2,3,4,5)/q+1;/p-1.

What are the key properties of 2-[(E,3Z)-3-(3,3-dimethyl-1-octadecylindol-2-ylidene)prop-1-enyl]-1-heptadecyl-3,3-dimethylindol-1-ium perchlorate?

2-[(E,3Z)-3-(3,3-dimethyl-1-octadecylindol-2-ylidene)prop-1-enyl]-1-heptadecyl-3,3-dimethylindol-1-ium perchlorate has a molecular weight of 919.86 g/mol, XLogP of 13.68, 35 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E,3Z)-3-(3,3-dimethyl-1-octadecylindol-2-ylidene)prop-1-enyl]-1-heptadecyl-3,3-dimethylindol-1-ium perchlorate is sourced from PubChem (CID 10463512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).