1-hexyl-3-pentadecyl-2-propylimidazol-3-ium

C27H53N2+ — CID 87895898

IUPAC1-hexyl-3-pentadecyl-2-propylimidazol-3-ium
SMILESCCCCCCCCCCCCCCC[n+]1ccn(CCCCCC)c1CCC
InChIInChI=1S/C27H53N2/c1-4-7-9-11-12-13-14-15-16-17-18-19-21-24-29-26-25-28(27(29)22-6-3)23-20-10-8-5-2/h25-26H,4-24H2,1-3H3/q+1
InChIKeyDLMSFEYEGKSAIV-UHFFFAOYSA-N
MW405.74 g/mol
LogP8.40
Rot. Bonds21

About 1-hexyl-3-pentadecyl-2-propylimidazol-3-ium

1-hexyl-3-pentadecyl-2-propylimidazol-3-ium (PubChem CID 87895898) has the molecular formula C27H53N2+ and a molecular weight of 405.74 g/mol. Its IUPAC name is 1-hexyl-3-pentadecyl-2-propylimidazol-3-ium.

Molecular Properties

Compound Name1-hexyl-3-pentadecyl-2-propylimidazol-3-ium
PubChem CID87895898
Molecular FormulaC27H53N2+
Molecular Weight405.74 g/mol
Exact Mass405.42
IUPAC Name1-hexyl-3-pentadecyl-2-propylimidazol-3-ium
SMILESCCCCCCCCCCCCCCC[n+]1ccn(CCCCCC)c1CCC
InChIInChI=1S/C27H53N2/c1-4-7-9-11-12-13-14-15-16-17-18-19-21-24-29-26-25-28(27(29)22-6-3)23-20-10-8-5-2/h25-26H,4-24H2,1-3H3/q+1
InChIKeyDLMSFEYEGKSAIV-UHFFFAOYSA-N
XLogP8.40
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.74
LogP ≤ 58.40
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
1,3-dioctadecyl-2-propylimidazol-1-ium
CID 87807378
1-nonadecyl-3-octyl-2-propylimidazol-1-ium
CID 87812126
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-hexyl-3-pentadecyl-2-propylimidazol-3-ium?
The IUPAC name of 1-hexyl-3-pentadecyl-2-propylimidazol-3-ium (CID 87895898) is 1-hexyl-3-pentadecyl-2-propylimidazol-3-ium.
What is the SMILES notation for 1-hexyl-3-pentadecyl-2-propylimidazol-3-ium?
The canonical SMILES for 1-hexyl-3-pentadecyl-2-propylimidazol-3-ium is CCCCCCCCCCCCCCC[n+]1ccn(CCCCCC)c1CCC.
What is the InChIKey of 1-hexyl-3-pentadecyl-2-propylimidazol-3-ium?
The InChIKey is DLMSFEYEGKSAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53N2/c1-4-7-9-11-12-13-14-15-16-17-18-19-21-24-29-26-25-28(27(29)22-6-3)23-20-10-8-5-2/h25-26H,4-24H2,1-3H3/q+1.
What are the key properties of 1-hexyl-3-pentadecyl-2-propylimidazol-3-ium?
1-hexyl-3-pentadecyl-2-propylimidazol-3-ium has a molecular weight of 405.74 g/mol, XLogP of 8.40, 21 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-pentadecyl-2-propylimidazol-3-ium is sourced from PubChem (CID 87895898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).