1,3-dihexadecyl-2-octylimidazol-1-ium

C43H85N2+ — CID 87896487

IUPAC1,3-dihexadecyl-2-octylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCCCCC)c1CCCCCCCC
InChIInChI=1S/C43H85N2/c1-4-7-10-13-16-18-20-22-24-26-28-30-33-36-39-44-41-42-45(43(44)38-35-32-15-12-9-6-3)40-37-34-31-29-27-25-23-21-19-17-14-11-8-5-2/h41-42H,4-40H2,1-3H3/q+1
InChIKeyYLRPMKLJJLNKNY-UHFFFAOYSA-N
MW630.17 g/mol
LogP14.64
Rot. Bonds37

About 1,3-dihexadecyl-2-octylimidazol-1-ium

1,3-dihexadecyl-2-octylimidazol-1-ium (PubChem CID 87896487) has the molecular formula C43H85N2+ and a molecular weight of 630.17 g/mol. Its IUPAC name is 1,3-dihexadecyl-2-octylimidazol-1-ium.

Molecular Properties

Compound Name1,3-dihexadecyl-2-octylimidazol-1-ium
PubChem CID87896487
Molecular FormulaC43H85N2+
Molecular Weight630.17 g/mol
Exact Mass629.67
IUPAC Name1,3-dihexadecyl-2-octylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCCCCC)c1CCCCCCCC
InChIInChI=1S/C43H85N2/c1-4-7-10-13-16-18-20-22-24-26-28-30-33-36-39-44-41-42-45(43(44)38-35-32-15-12-9-6-3)40-37-34-31-29-27-25-23-21-19-17-14-11-8-5-2/h41-42H,4-40H2,1-3H3/q+1
InChIKeyYLRPMKLJJLNKNY-UHFFFAOYSA-N
XLogP14.64
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds37
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.17
LogP ≤ 514.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-heptadecyl-1-tetradecyl-3-undecylimidazol-3-ium
CID 87811456
2-octyl-1,3-di(pentadecyl)imidazol-1-ium
CID 87896675
1-heptyl-2-nonadecyl-3-octylimidazol-1-ium
CID 87808329
2-decyl-1-heptyl-3-hexadecylimidazol-1-ium
CID 87805566
1-heptyl-2-nonyl-3-octadecylimidazol-1-ium
CID 87812243
1-decyl-2-hexadecyl-3-hexylimidazol-1-ium
CID 87807639
1-dodecyl-2-tetradecyl-3-undecylimidazol-3-ium
CID 87809131
1-heptyl-2-octyl-3-pentylimidazol-3-ium
CID 87805972
1-nonadecyl-3-octyl-2-pentylimidazol-1-ium
CID 87812319
1-pentadecyl-2-tetradecyl-3-tridecylimidazol-3-ium
CID 87895620
2-dodecyl-1,3-di(tetradecyl)imidazol-1-ium
CID 87812045
2-tetradecyl-1,3-di(tridecyl)imidazol-1-ium
CID 87805095

Frequently Asked Questions

What is the IUPAC name of 1,3-dihexadecyl-2-octylimidazol-1-ium?
The IUPAC name of 1,3-dihexadecyl-2-octylimidazol-1-ium (CID 87896487) is 1,3-dihexadecyl-2-octylimidazol-1-ium.
What is the SMILES notation for 1,3-dihexadecyl-2-octylimidazol-1-ium?
The canonical SMILES for 1,3-dihexadecyl-2-octylimidazol-1-ium is CCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCCCCC)c1CCCCCCCC.
What is the InChIKey of 1,3-dihexadecyl-2-octylimidazol-1-ium?
The InChIKey is YLRPMKLJJLNKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H85N2/c1-4-7-10-13-16-18-20-22-24-26-28-30-33-36-39-44-41-42-45(43(44)38-35-32-15-12-9-6-3)40-37-34-31-29-27-25-23-21-19-17-14-11-8-5-2/h41-42H,4-40H2,1-3H3/q+1.
What are the key properties of 1,3-dihexadecyl-2-octylimidazol-1-ium?
1,3-dihexadecyl-2-octylimidazol-1-ium has a molecular weight of 630.17 g/mol, XLogP of 14.64, 37 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihexadecyl-2-octylimidazol-1-ium is sourced from PubChem (CID 87896487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).