1-butyl-3-pentyl-2-undecylimidazol-3-ium

C23H45N2+ — CID 87806002

IUPAC1-butyl-3-pentyl-2-undecylimidazol-3-ium
SMILESCCCCCCCCCCCc1n(CCCC)cc[n+]1CCCCC
InChIInChI=1S/C23H45N2/c1-4-7-10-11-12-13-14-15-16-18-23-24(19-9-6-3)21-22-25(23)20-17-8-5-2/h21-22H,4-20H2,1-3H3/q+1
InChIKeyDQRCBOVQLBKJSV-UHFFFAOYSA-N
MW349.63 g/mol
LogP6.84
Rot. Bonds17

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

1-butyl-3-pentyl-2-undecylimidazol-3-ium (PubChem CID 87806002) has the molecular formula C23H45N2+ and a molecular weight of 349.63 g/mol. Its IUPAC name is 1-butyl-3-pentyl-2-undecylimidazol-3-ium.

Molecular Properties

Compound Name1-butyl-3-pentyl-2-undecylimidazol-3-ium
PubChem CID87806002
Molecular FormulaC23H45N2+
Molecular Weight349.63 g/mol
Exact Mass349.36
IUPAC Name1-butyl-3-pentyl-2-undecylimidazol-3-ium
SMILESCCCCCCCCCCCc1n(CCCC)cc[n+]1CCCCC
InChIInChI=1S/C23H45N2/c1-4-7-10-11-12-13-14-15-16-18-23-24(19-9-6-3)21-22-25(23)20-17-8-5-2/h21-22H,4-20H2,1-3H3/q+1
InChIKeyDQRCBOVQLBKJSV-UHFFFAOYSA-N
XLogP6.84
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.63
LogP ≤ 56.84
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'}

Analyze 1-butyl-3-pentyl-2-undecylimidazol-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-2,3-diheptylimidazol-3-ium
CID 87806899
1-butyl-3-dodecyl-2-tridecylimidazol-3-ium
CID 87805287
1-butyl-3-octadecyl-2-tridecylimidazol-3-ium
CID 87808571
1-butyl-3-hexadecyl-2-nonadecylimidazol-3-ium
CID 87806398
1-butyl-2-decyl-3-tridecylimidazol-3-ium
CID 87808183
1-butyl-3-hexadecyl-2-tetradecylimidazol-3-ium
CID 87807977
1-butyl-3-heptyl-2-undecylimidazol-3-ium
CID 87807212
1-butyl-3-nonadecyl-2-pentylimidazol-3-ium
CID 87806908
1-butyl-3-tetradecyl-2-tridecylimidazol-3-ium
CID 87807713
1-butyl-2-tetradecyl-3-undecylimidazol-3-ium
CID 87895269
1-nonyl-3-octyl-2-undecylimidazol-1-ium
CID 87815801
1-decyl-2-nonadecyl-3-undecylimidazol-3-ium
CID 87896383

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-pentyl-2-undecylimidazol-3-ium?
The IUPAC name of 1-butyl-3-pentyl-2-undecylimidazol-3-ium (CID 87806002) is 1-butyl-3-pentyl-2-undecylimidazol-3-ium.
What is the SMILES notation for 1-butyl-3-pentyl-2-undecylimidazol-3-ium?
The canonical SMILES for 1-butyl-3-pentyl-2-undecylimidazol-3-ium is CCCCCCCCCCCc1n(CCCC)cc[n+]1CCCCC.
What is the InChIKey of 1-butyl-3-pentyl-2-undecylimidazol-3-ium?
The InChIKey is DQRCBOVQLBKJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45N2/c1-4-7-10-11-12-13-14-15-16-18-23-24(19-9-6-3)21-22-25(23)20-17-8-5-2/h21-22H,4-20H2,1-3H3/q+1.
What are the key properties of 1-butyl-3-pentyl-2-undecylimidazol-3-ium?
1-butyl-3-pentyl-2-undecylimidazol-3-ium has a molecular weight of 349.63 g/mol, XLogP of 6.84, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-pentyl-2-undecylimidazol-3-ium is sourced from PubChem (CID 87806002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).