2-butyl-1-pentadecyl-3-pentylimidazol-3-ium

C27H53N2+ — CID 87807992

IUPAC2-butyl-1-pentadecyl-3-pentylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCn1cc[n+](CCCCC)c1CCCC
InChIInChI=1S/C27H53N2/c1-4-7-10-11-12-13-14-15-16-17-18-19-21-24-29-26-25-28(23-20-8-5-2)27(29)22-9-6-3/h25-26H,4-24H2,1-3H3/q+1
InChIKeyOPTRGKDUIFVUCX-UHFFFAOYSA-N
MW405.74 g/mol
LogP8.40
Rot. Bonds21

About 2-butyl-1-pentadecyl-3-pentylimidazol-3-ium

2-butyl-1-pentadecyl-3-pentylimidazol-3-ium (PubChem CID 87807992) has the molecular formula C27H53N2+ and a molecular weight of 405.74 g/mol. Its IUPAC name is 2-butyl-1-pentadecyl-3-pentylimidazol-3-ium.

Molecular Properties

Compound Name2-butyl-1-pentadecyl-3-pentylimidazol-3-ium
PubChem CID87807992
Molecular FormulaC27H53N2+
Molecular Weight405.74 g/mol
Exact Mass405.42
IUPAC Name2-butyl-1-pentadecyl-3-pentylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCn1cc[n+](CCCCC)c1CCCC
InChIInChI=1S/C27H53N2/c1-4-7-10-11-12-13-14-15-16-17-18-19-21-24-29-26-25-28(23-20-8-5-2)27(29)22-9-6-3/h25-26H,4-24H2,1-3H3/q+1
InChIKeyOPTRGKDUIFVUCX-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

2-butyl-1-heptadecyl-3-octylimidazol-1-ium
CID 87806522
2-butyl-1-decyl-3-pentylimidazol-3-ium
CID 87806328
2-butyl-1-heptadecyl-3-pentadecylimidazol-3-ium
CID 87807575
2-butyl-1,3-dihexylimidazol-1-ium
CID 87807758
2-dodecyl-1-heptyl-3-octadecylimidazol-1-ium
CID 87807059
1-dodecyl-3-pentadecyl-2-tetradecylimidazol-3-ium
CID 87806909
1-heptyl-2-hexadecyl-3-hexylimidazol-1-ium
CID 87809430
1-dodecyl-2-hexadecyl-3-pentylimidazol-3-ium
CID 87810102
1,2-dihexadecyl-3-octylimidazol-1-ium
CID 87896277
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

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-pentadecyl-3-pentylimidazol-3-ium?
The IUPAC name of 2-butyl-1-pentadecyl-3-pentylimidazol-3-ium (CID 87807992) is 2-butyl-1-pentadecyl-3-pentylimidazol-3-ium.
What is the SMILES notation for 2-butyl-1-pentadecyl-3-pentylimidazol-3-ium?
The canonical SMILES for 2-butyl-1-pentadecyl-3-pentylimidazol-3-ium is CCCCCCCCCCCCCCCn1cc[n+](CCCCC)c1CCCC.
What is the InChIKey of 2-butyl-1-pentadecyl-3-pentylimidazol-3-ium?
The InChIKey is OPTRGKDUIFVUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53N2/c1-4-7-10-11-12-13-14-15-16-17-18-19-21-24-29-26-25-28(23-20-8-5-2)27(29)22-9-6-3/h25-26H,4-24H2,1-3H3/q+1.
What are the key properties of 2-butyl-1-pentadecyl-3-pentylimidazol-3-ium?
2-butyl-1-pentadecyl-3-pentylimidazol-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 2-butyl-1-pentadecyl-3-pentylimidazol-3-ium is sourced from PubChem (CID 87807992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).