1-nonadecyl-3-octyl-2-propylimidazol-1-ium

C33H65N2+ — CID 87812126

IUPAC1-nonadecyl-3-octyl-2-propylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCCC[n+]1ccn(CCCCCCCC)c1CCC
InChIInChI=1S/C33H65N2/c1-4-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-30-35-32-31-34(33(35)28-6-3)29-26-24-12-10-8-5-2/h31-32H,4-30H2,1-3H3/q+1
InChIKeyPOPNBWYMOJBHPM-UHFFFAOYSA-N
MW489.90 g/mol
LogP10.74
Rot. Bonds27

About 1-nonadecyl-3-octyl-2-propylimidazol-1-ium

1-nonadecyl-3-octyl-2-propylimidazol-1-ium (PubChem CID 87812126) has the molecular formula C33H65N2+ and a molecular weight of 489.90 g/mol. Its IUPAC name is 1-nonadecyl-3-octyl-2-propylimidazol-1-ium.

Molecular Properties

Compound Name1-nonadecyl-3-octyl-2-propylimidazol-1-ium
PubChem CID87812126
Molecular FormulaC33H65N2+
Molecular Weight489.90 g/mol
Exact Mass489.51
IUPAC Name1-nonadecyl-3-octyl-2-propylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCCC[n+]1ccn(CCCCCCCC)c1CCC
InChIInChI=1S/C33H65N2/c1-4-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-30-35-32-31-34(33(35)28-6-3)29-26-24-12-10-8-5-2/h31-32H,4-30H2,1-3H3/q+1
InChIKeyPOPNBWYMOJBHPM-UHFFFAOYSA-N
XLogP10.74
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.90
LogP ≤ 510.74
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

1-dodecyl-3-octadecyl-2-propylimidazol-3-ium
CID 87808872
1-hexadecyl-3-hexyl-2-propylimidazol-1-ium
CID 87807728
1-octyl-2-propyl-3-tetradecylimidazol-3-ium
CID 87896102
1-hexyl-3-pentadecyl-2-propylimidazol-3-ium
CID 87895898
1,3-dioctadecyl-2-propylimidazol-1-ium
CID 87807378
1-dodecyl-3-pentyl-2-propylimidazol-3-ium
CID 87811024
1-nonyl-2-propyl-3-undecylimidazol-1-ium
CID 87896962
2-propyl-1,3-di(tetradecyl)imidazol-1-ium
CID 87897502
1-nonyl-3-octyl-2-undecylimidazol-1-ium
CID 87815801
1-decyl-2-nonadecyl-3-undecylimidazol-3-ium
CID 87896383
1,3-dihexyl-2-octylimidazol-1-ium
CID 87811646
1-heptyl-2-nonadecyl-3-tridecylimidazol-1-ium
CID 87807711

Frequently Asked Questions

What is the IUPAC name of 1-nonadecyl-3-octyl-2-propylimidazol-1-ium?
The IUPAC name of 1-nonadecyl-3-octyl-2-propylimidazol-1-ium (CID 87812126) is 1-nonadecyl-3-octyl-2-propylimidazol-1-ium.
What is the SMILES notation for 1-nonadecyl-3-octyl-2-propylimidazol-1-ium?
The canonical SMILES for 1-nonadecyl-3-octyl-2-propylimidazol-1-ium is CCCCCCCCCCCCCCCCCCC[n+]1ccn(CCCCCCCC)c1CCC.
What is the InChIKey of 1-nonadecyl-3-octyl-2-propylimidazol-1-ium?
The InChIKey is POPNBWYMOJBHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H65N2/c1-4-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-30-35-32-31-34(33(35)28-6-3)29-26-24-12-10-8-5-2/h31-32H,4-30H2,1-3H3/q+1.
What are the key properties of 1-nonadecyl-3-octyl-2-propylimidazol-1-ium?
1-nonadecyl-3-octyl-2-propylimidazol-1-ium has a molecular weight of 489.90 g/mol, XLogP of 10.74, 27 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nonadecyl-3-octyl-2-propylimidazol-1-ium is sourced from PubChem (CID 87812126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).