1-propyl-3-tridecyl-2-undecylimidazol-1-ium

C30H59N2+ — CID 87805373

IUPAC1-propyl-3-tridecyl-2-undecylimidazol-1-ium
SMILESCCCCCCCCCCCCCn1cc[n+](CCC)c1CCCCCCCCCCC
InChIInChI=1S/C30H59N2/c1-4-7-9-11-13-15-16-18-20-22-24-27-32-29-28-31(26-6-3)30(32)25-23-21-19-17-14-12-10-8-5-2/h28-29H,4-27H2,1-3H3/q+1
InChIKeyYTDUTPYNNZAJAN-UHFFFAOYSA-N
MW447.82 g/mol
LogP9.57
Rot. Bonds24

About 1-propyl-3-tridecyl-2-undecylimidazol-1-ium

1-propyl-3-tridecyl-2-undecylimidazol-1-ium (PubChem CID 87805373) has the molecular formula C30H59N2+ and a molecular weight of 447.82 g/mol. Its IUPAC name is 1-propyl-3-tridecyl-2-undecylimidazol-1-ium.

Molecular Properties

Compound Name1-propyl-3-tridecyl-2-undecylimidazol-1-ium
PubChem CID87805373
Molecular FormulaC30H59N2+
Molecular Weight447.82 g/mol
Exact Mass447.47
IUPAC Name1-propyl-3-tridecyl-2-undecylimidazol-1-ium
SMILESCCCCCCCCCCCCCn1cc[n+](CCC)c1CCCCCCCCCCC
InChIInChI=1S/C30H59N2/c1-4-7-9-11-13-15-16-18-20-22-24-27-32-29-28-31(26-6-3)30(32)25-23-21-19-17-14-12-10-8-5-2/h28-29H,4-27H2,1-3H3/q+1
InChIKeyYTDUTPYNNZAJAN-UHFFFAOYSA-N
XLogP9.57
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.82
LogP ≤ 59.57
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-propyl-3-tetradecyl-2-tridecylimidazol-1-ium
CID 87809197
2-decyl-1-octyl-3-propylimidazol-3-ium
CID 87808677
2-heptadecyl-1-nonyl-3-propylimidazol-3-ium
CID 87811296
1-butyl-2-hexadecyl-3-propylimidazol-3-ium
CID 87808766
2-butyl-1-propyl-3-undecylimidazol-1-ium
CID 87805434
2-decyl-1-heptyl-3-undecylimidazol-1-ium
CID 87808569
1-heptadecyl-3-octyl-2-tetradecylimidazol-1-ium
CID 87808985
1-decyl-2-octadecyl-3-tetradecylimidazol-3-ium
CID 87806743
1-heptadecyl-3-hexyl-2-octadecylimidazol-1-ium
CID 87807915
2-decyl-1-dodecyl-3-octadecylimidazol-3-ium
CID 87806188
1,2-dipentyl-3-undecylimidazol-1-ium
CID 87808372
1-heptyl-3-nonyl-2-tetradecylimidazol-1-ium
CID 87896150

Frequently Asked Questions

What is the IUPAC name of 1-propyl-3-tridecyl-2-undecylimidazol-1-ium?
The IUPAC name of 1-propyl-3-tridecyl-2-undecylimidazol-1-ium (CID 87805373) is 1-propyl-3-tridecyl-2-undecylimidazol-1-ium.
What is the SMILES notation for 1-propyl-3-tridecyl-2-undecylimidazol-1-ium?
The canonical SMILES for 1-propyl-3-tridecyl-2-undecylimidazol-1-ium is CCCCCCCCCCCCCn1cc[n+](CCC)c1CCCCCCCCCCC.
What is the InChIKey of 1-propyl-3-tridecyl-2-undecylimidazol-1-ium?
The InChIKey is YTDUTPYNNZAJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H59N2/c1-4-7-9-11-13-15-16-18-20-22-24-27-32-29-28-31(26-6-3)30(32)25-23-21-19-17-14-12-10-8-5-2/h28-29H,4-27H2,1-3H3/q+1.
What are the key properties of 1-propyl-3-tridecyl-2-undecylimidazol-1-ium?
1-propyl-3-tridecyl-2-undecylimidazol-1-ium has a molecular weight of 447.82 g/mol, XLogP of 9.57, 24 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-3-tridecyl-2-undecylimidazol-1-ium is sourced from PubChem (CID 87805373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).