1-nonadecyl-3-pentyl-2-undecylimidazol-3-ium

C38H75N2+ — CID 87810129

IUPAC1-nonadecyl-3-pentyl-2-undecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCCn1cc[n+](CCCCC)c1CCCCCCCCCCC
InChIInChI=1S/C38H75N2/c1-4-7-10-12-14-16-17-18-19-20-21-22-23-25-27-29-32-35-40-37-36-39(34-31-9-6-3)38(40)33-30-28-26-24-15-13-11-8-5-2/h36-37H,4-35H2,1-3H3/q+1
InChIKeySMVSVRGYFPZWKT-UHFFFAOYSA-N
MW560.03 g/mol
LogP12.69
Rot. Bonds32

About 1-nonadecyl-3-pentyl-2-undecylimidazol-3-ium

1-nonadecyl-3-pentyl-2-undecylimidazol-3-ium (PubChem CID 87810129) has the molecular formula C38H75N2+ and a molecular weight of 560.03 g/mol. Its IUPAC name is 1-nonadecyl-3-pentyl-2-undecylimidazol-3-ium.

Molecular Properties

Compound Name1-nonadecyl-3-pentyl-2-undecylimidazol-3-ium
PubChem CID87810129
Molecular FormulaC38H75N2+
Molecular Weight560.03 g/mol
Exact Mass559.59
IUPAC Name1-nonadecyl-3-pentyl-2-undecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCCn1cc[n+](CCCCC)c1CCCCCCCCCCC
InChIInChI=1S/C38H75N2/c1-4-7-10-12-14-16-17-18-19-20-21-22-23-25-27-29-32-35-40-37-36-39(34-31-9-6-3)38(40)33-30-28-26-24-15-13-11-8-5-2/h36-37H,4-35H2,1-3H3/q+1
InChIKeySMVSVRGYFPZWKT-UHFFFAOYSA-N
XLogP12.69
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.03
LogP ≤ 512.69
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-nonadecyl-3-pentyl-2-undecylimidazol-3-ium?
The IUPAC name of 1-nonadecyl-3-pentyl-2-undecylimidazol-3-ium (CID 87810129) is 1-nonadecyl-3-pentyl-2-undecylimidazol-3-ium.
What is the SMILES notation for 1-nonadecyl-3-pentyl-2-undecylimidazol-3-ium?
The canonical SMILES for 1-nonadecyl-3-pentyl-2-undecylimidazol-3-ium is CCCCCCCCCCCCCCCCCCCn1cc[n+](CCCCC)c1CCCCCCCCCCC.
What is the InChIKey of 1-nonadecyl-3-pentyl-2-undecylimidazol-3-ium?
The InChIKey is SMVSVRGYFPZWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H75N2/c1-4-7-10-12-14-16-17-18-19-20-21-22-23-25-27-29-32-35-40-37-36-39(34-31-9-6-3)38(40)33-30-28-26-24-15-13-11-8-5-2/h36-37H,4-35H2,1-3H3/q+1.
What are the key properties of 1-nonadecyl-3-pentyl-2-undecylimidazol-3-ium?
1-nonadecyl-3-pentyl-2-undecylimidazol-3-ium has a molecular weight of 560.03 g/mol, XLogP of 12.69, 32 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nonadecyl-3-pentyl-2-undecylimidazol-3-ium is sourced from PubChem (CID 87810129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).