2-butyl-1-heptadecyl-3-pentadecylimidazol-3-ium

C39H77N2+ — CID 87807575

IUPAC2-butyl-1-heptadecyl-3-pentadecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCCCC)c1CCCC
InChIInChI=1S/C39H77N2/c1-4-7-10-12-14-16-18-20-21-23-25-27-29-31-33-36-41-38-37-40(39(41)34-9-6-3)35-32-30-28-26-24-22-19-17-15-13-11-8-5-2/h37-38H,4-36H2,1-3H3/q+1
InChIKeyITBXMMPAHVXWMM-UHFFFAOYSA-N
MW574.06 g/mol
LogP13.08
Rot. Bonds33

About 2-butyl-1-heptadecyl-3-pentadecylimidazol-3-ium

2-butyl-1-heptadecyl-3-pentadecylimidazol-3-ium (PubChem CID 87807575) has the molecular formula C39H77N2+ and a molecular weight of 574.06 g/mol. Its IUPAC name is 2-butyl-1-heptadecyl-3-pentadecylimidazol-3-ium.

Molecular Properties

Compound Name2-butyl-1-heptadecyl-3-pentadecylimidazol-3-ium
PubChem CID87807575
Molecular FormulaC39H77N2+
Molecular Weight574.06 g/mol
Exact Mass573.61
IUPAC Name2-butyl-1-heptadecyl-3-pentadecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCCCC)c1CCCC
InChIInChI=1S/C39H77N2/c1-4-7-10-12-14-16-18-20-21-23-25-27-29-31-33-36-41-38-37-40(39(41)34-9-6-3)35-32-30-28-26-24-22-19-17-15-13-11-8-5-2/h37-38H,4-36H2,1-3H3/q+1
InChIKeyITBXMMPAHVXWMM-UHFFFAOYSA-N
XLogP13.08
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.06
LogP ≤ 513.08
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-pentadecyl-3-pentylimidazol-3-ium
CID 87807992
2-butyl-1-heptadecyl-3-octylimidazol-1-ium
CID 87806522
2-butyl-1-decyl-3-pentylimidazol-3-ium
CID 87806328
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-heptadecyl-3-pentadecylimidazol-3-ium?
The IUPAC name of 2-butyl-1-heptadecyl-3-pentadecylimidazol-3-ium (CID 87807575) is 2-butyl-1-heptadecyl-3-pentadecylimidazol-3-ium.
What is the SMILES notation for 2-butyl-1-heptadecyl-3-pentadecylimidazol-3-ium?
The canonical SMILES for 2-butyl-1-heptadecyl-3-pentadecylimidazol-3-ium is CCCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCCCC)c1CCCC.
What is the InChIKey of 2-butyl-1-heptadecyl-3-pentadecylimidazol-3-ium?
The InChIKey is ITBXMMPAHVXWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H77N2/c1-4-7-10-12-14-16-18-20-21-23-25-27-29-31-33-36-41-38-37-40(39(41)34-9-6-3)35-32-30-28-26-24-22-19-17-15-13-11-8-5-2/h37-38H,4-36H2,1-3H3/q+1.
What are the key properties of 2-butyl-1-heptadecyl-3-pentadecylimidazol-3-ium?
2-butyl-1-heptadecyl-3-pentadecylimidazol-3-ium has a molecular weight of 574.06 g/mol, XLogP of 13.08, 33 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-heptadecyl-3-pentadecylimidazol-3-ium is sourced from PubChem (CID 87807575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).