1-heptan-2-yl-2-propan-2-yl-3-tetradecylimidazol-3-ium

C27H53N2+ — CID 90910024

IUPAC1-heptan-2-yl-2-propan-2-yl-3-tetradecylimidazol-3-ium
SMILESCCCCCCCCCCCCCC[n+]1ccn(C(C)CCCCC)c1C(C)C
InChIInChI=1S/C27H53N2/c1-6-8-10-11-12-13-14-15-16-17-18-20-22-28-23-24-29(27(28)25(3)4)26(5)21-19-9-7-2/h23-26H,6-22H2,1-5H3/q+1
InChIKeySZFBYBFAWCKZCA-UHFFFAOYSA-N
MW405.74 g/mol
LogP8.74
Rot. Bonds19

About 1-heptan-2-yl-2-propan-2-yl-3-tetradecylimidazol-3-ium

1-heptan-2-yl-2-propan-2-yl-3-tetradecylimidazol-3-ium (PubChem CID 90910024) has the molecular formula C27H53N2+ and a molecular weight of 405.74 g/mol. Its IUPAC name is 1-heptan-2-yl-2-propan-2-yl-3-tetradecylimidazol-3-ium.

Molecular Properties

Compound Name1-heptan-2-yl-2-propan-2-yl-3-tetradecylimidazol-3-ium
PubChem CID90910024
Molecular FormulaC27H53N2+
Molecular Weight405.74 g/mol
Exact Mass405.42
IUPAC Name1-heptan-2-yl-2-propan-2-yl-3-tetradecylimidazol-3-ium
SMILESCCCCCCCCCCCCCC[n+]1ccn(C(C)CCCCC)c1C(C)C
InChIInChI=1S/C27H53N2/c1-6-8-10-11-12-13-14-15-16-17-18-20-22-28-23-24-29(27(28)25(3)4)26(5)21-19-9-7-2/h23-26H,6-22H2,1-5H3/q+1
InChIKeySZFBYBFAWCKZCA-UHFFFAOYSA-N
XLogP8.74
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.74
LogP ≤ 58.74
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-heptadecyl-3-octadecan-2-yl-2-propan-2-ylimidazol-1-ium
CID 91341180
1-nonyl-3-pentan-2-yl-2-propan-2-ylimidazol-1-ium
CID 87816785
1-dodecyl-2,3-di(propan-2-yl)imidazol-1-ium
CID 87809967
1-ethyl-3-octadecyl-2-propan-2-ylimidazol-3-ium
CID 87895916
2-methyl-1-octadecyl-3-propan-2-ylimidazol-1-ium
CID 87897126
1-hexyl-3-pentadecyl-2-propan-2-ylimidazol-3-ium
CID 87811266
1-hexadecyl-3-pentadecyl-2-propan-2-ylimidazol-3-ium
CID 87810159
1-hexadecyl-2-propan-2-yl-3-tridecylimidazol-3-ium
CID 87811500
1-decyl-3-dodecyl-2-propan-2-ylimidazol-3-ium
CID 87810911
1-hexadecyl-3-hexyl-2-propan-2-ylimidazol-1-ium
CID 87811109
1-heptyl-2-propan-2-yl-3-tridecylimidazol-1-ium
CID 87896347
1-nonadecyl-3-pentadecyl-2-propan-2-ylimidazol-3-ium
CID 87810733

Frequently Asked Questions

What is the IUPAC name of 1-heptan-2-yl-2-propan-2-yl-3-tetradecylimidazol-3-ium?
The IUPAC name of 1-heptan-2-yl-2-propan-2-yl-3-tetradecylimidazol-3-ium (CID 90910024) is 1-heptan-2-yl-2-propan-2-yl-3-tetradecylimidazol-3-ium.
What is the SMILES notation for 1-heptan-2-yl-2-propan-2-yl-3-tetradecylimidazol-3-ium?
The canonical SMILES for 1-heptan-2-yl-2-propan-2-yl-3-tetradecylimidazol-3-ium is CCCCCCCCCCCCCC[n+]1ccn(C(C)CCCCC)c1C(C)C.
What is the InChIKey of 1-heptan-2-yl-2-propan-2-yl-3-tetradecylimidazol-3-ium?
The InChIKey is SZFBYBFAWCKZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53N2/c1-6-8-10-11-12-13-14-15-16-17-18-20-22-28-23-24-29(27(28)25(3)4)26(5)21-19-9-7-2/h23-26H,6-22H2,1-5H3/q+1.
What are the key properties of 1-heptan-2-yl-2-propan-2-yl-3-tetradecylimidazol-3-ium?
1-heptan-2-yl-2-propan-2-yl-3-tetradecylimidazol-3-ium has a molecular weight of 405.74 g/mol, XLogP of 8.74, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-2-yl-2-propan-2-yl-3-tetradecylimidazol-3-ium is sourced from PubChem (CID 90910024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).