2-heptadecyl-1-octadecyl-3-propan-2-ylimidazol-1-ium

C41H81N2+ — CID 87816661

IUPAC2-heptadecyl-1-octadecyl-3-propan-2-ylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccn(C(C)C)c1CCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H81N2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42-38-39-43(40(3)4)41(42)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h38-40H,5-37H2,1-4H3/q+1
InChIKeyULSOPGUDTHMSID-UHFFFAOYSA-N
MW602.11 g/mol
LogP14.03
Rot. Bonds34

About 2-heptadecyl-1-octadecyl-3-propan-2-ylimidazol-1-ium

2-heptadecyl-1-octadecyl-3-propan-2-ylimidazol-1-ium (PubChem CID 87816661) has the molecular formula C41H81N2+ and a molecular weight of 602.11 g/mol. Its IUPAC name is 2-heptadecyl-1-octadecyl-3-propan-2-ylimidazol-1-ium.

Molecular Properties

Compound Name2-heptadecyl-1-octadecyl-3-propan-2-ylimidazol-1-ium
PubChem CID87816661
Molecular FormulaC41H81N2+
Molecular Weight602.11 g/mol
Exact Mass601.64
IUPAC Name2-heptadecyl-1-octadecyl-3-propan-2-ylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccn(C(C)C)c1CCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H81N2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42-38-39-43(40(3)4)41(42)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h38-40H,5-37H2,1-4H3/q+1
InChIKeyULSOPGUDTHMSID-UHFFFAOYSA-N
XLogP14.03
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.11
LogP ≤ 514.03
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
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
1-propan-2-yl-2-tridecyl-3-undecylimidazol-3-ium
CID 87811435
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 2-heptadecyl-1-octadecyl-3-propan-2-ylimidazol-1-ium?
The IUPAC name of 2-heptadecyl-1-octadecyl-3-propan-2-ylimidazol-1-ium (CID 87816661) is 2-heptadecyl-1-octadecyl-3-propan-2-ylimidazol-1-ium.
What is the SMILES notation for 2-heptadecyl-1-octadecyl-3-propan-2-ylimidazol-1-ium?
The canonical SMILES for 2-heptadecyl-1-octadecyl-3-propan-2-ylimidazol-1-ium is CCCCCCCCCCCCCCCCCC[n+]1ccn(C(C)C)c1CCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-heptadecyl-1-octadecyl-3-propan-2-ylimidazol-1-ium?
The InChIKey is ULSOPGUDTHMSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H81N2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42-38-39-43(40(3)4)41(42)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h38-40H,5-37H2,1-4H3/q+1.
What are the key properties of 2-heptadecyl-1-octadecyl-3-propan-2-ylimidazol-1-ium?
2-heptadecyl-1-octadecyl-3-propan-2-ylimidazol-1-ium has a molecular weight of 602.11 g/mol, XLogP of 14.03, 34 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadecyl-1-octadecyl-3-propan-2-ylimidazol-1-ium is sourced from PubChem (CID 87816661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).