1-propan-2-yl-2-tridecyl-3-undecylimidazol-3-ium

C30H59N2+ — CID 87811435

IUPAC1-propan-2-yl-2-tridecyl-3-undecylimidazol-3-ium
SMILESCCCCCCCCCCCCCc1n(C(C)C)cc[n+]1CCCCCCCCCCC
InChIInChI=1S/C30H59N2/c1-5-7-9-11-13-15-16-17-19-21-23-25-30-31(27-28-32(30)29(3)4)26-24-22-20-18-14-12-10-8-6-2/h27-29H,5-26H2,1-4H3/q+1
InChIKeyQRJNLUWKYOXLLO-UHFFFAOYSA-N
MW447.82 g/mol
LogP9.74
Rot. Bonds23

About 1-propan-2-yl-2-tridecyl-3-undecylimidazol-3-ium

1-propan-2-yl-2-tridecyl-3-undecylimidazol-3-ium (PubChem CID 87811435) has the molecular formula C30H59N2+ and a molecular weight of 447.82 g/mol. Its IUPAC name is 1-propan-2-yl-2-tridecyl-3-undecylimidazol-3-ium.

Molecular Properties

Compound Name1-propan-2-yl-2-tridecyl-3-undecylimidazol-3-ium
PubChem CID87811435
Molecular FormulaC30H59N2+
Molecular Weight447.82 g/mol
Exact Mass447.47
IUPAC Name1-propan-2-yl-2-tridecyl-3-undecylimidazol-3-ium
SMILESCCCCCCCCCCCCCc1n(C(C)C)cc[n+]1CCCCCCCCCCC
InChIInChI=1S/C30H59N2/c1-5-7-9-11-13-15-16-17-19-21-23-25-30-31(27-28-32(30)29(3)4)26-24-22-20-18-14-12-10-8-6-2/h27-29H,5-26H2,1-4H3/q+1
InChIKeyQRJNLUWKYOXLLO-UHFFFAOYSA-N
XLogP9.74
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.82
LogP ≤ 59.74
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-hexadecyl-3-propan-2-yl-2-undecylimidazol-1-ium
CID 87811824
2-heptadecyl-1-octadecyl-3-propan-2-ylimidazol-1-ium
CID 87816661
1-heptyl-2-hexyl-3-propan-2-ylimidazol-1-ium
CID 87807558
1-pentyl-3-propan-2-yl-2-tridecylimidazol-1-ium
CID 87807690
2-decyl-1-octadecyl-3-propan-2-ylimidazol-1-ium
CID 87895448
2-heptyl-1-pentyl-3-propan-2-ylimidazol-1-ium
CID 87805522
2-octyl-1-pentyl-3-propan-2-ylimidazol-1-ium
CID 87897108
1-nonyl-2-octadecyl-3-propan-2-ylimidazol-1-ium
CID 87896542
2-hexadecyl-1-propan-2-yl-3-tridecylimidazol-3-ium
CID 87896651
2-hexyl-1-nonyl-3-propan-2-ylimidazol-1-ium
CID 87810990
1-decyl-3-propan-2-yl-2-tridecylimidazol-1-ium
CID 87809537
2-heptyl-1-hexadecyl-3-propan-2-ylimidazol-1-ium
CID 87895879

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-2-tridecyl-3-undecylimidazol-3-ium?
The IUPAC name of 1-propan-2-yl-2-tridecyl-3-undecylimidazol-3-ium (CID 87811435) is 1-propan-2-yl-2-tridecyl-3-undecylimidazol-3-ium.
What is the SMILES notation for 1-propan-2-yl-2-tridecyl-3-undecylimidazol-3-ium?
The canonical SMILES for 1-propan-2-yl-2-tridecyl-3-undecylimidazol-3-ium is CCCCCCCCCCCCCc1n(C(C)C)cc[n+]1CCCCCCCCCCC.
What is the InChIKey of 1-propan-2-yl-2-tridecyl-3-undecylimidazol-3-ium?
The InChIKey is QRJNLUWKYOXLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H59N2/c1-5-7-9-11-13-15-16-17-19-21-23-25-30-31(27-28-32(30)29(3)4)26-24-22-20-18-14-12-10-8-6-2/h27-29H,5-26H2,1-4H3/q+1.
What are the key properties of 1-propan-2-yl-2-tridecyl-3-undecylimidazol-3-ium?
1-propan-2-yl-2-tridecyl-3-undecylimidazol-3-ium has a molecular weight of 447.82 g/mol, XLogP of 9.74, 23 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-2-tridecyl-3-undecylimidazol-3-ium is sourced from PubChem (CID 87811435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).