N-[1-(2-heptadecyl-3-methylimidazol-3-ium-1-yl)ethyl]octadecanamide

C41H80N3O+ — CID 88517876

IUPACN-[1-(2-heptadecyl-3-methylimidazol-3-ium-1-yl)ethyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(C)n1cc[n+](C)c1CCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H79N3O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(45)42-39(3)44-38-37-43(4)41(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37-39H,5-36H2,1-4H3/p+1
InChIKeyBVHUPHKWASDZPO-UHFFFAOYSA-O
MW631.11 g/mol
LogP12.62
Rot. Bonds34

About N-[1-(2-heptadecyl-3-methylimidazol-3-ium-1-yl)ethyl]octadecanamide

N-[1-(2-heptadecyl-3-methylimidazol-3-ium-1-yl)ethyl]octadecanamide (PubChem CID 88517876) has the molecular formula C41H80N3O+ and a molecular weight of 631.11 g/mol. Its IUPAC name is N-[1-(2-heptadecyl-3-methylimidazol-3-ium-1-yl)ethyl]octadecanamide.

Molecular Properties

Compound NameN-[1-(2-heptadecyl-3-methylimidazol-3-ium-1-yl)ethyl]octadecanamide
PubChem CID88517876
Molecular FormulaC41H80N3O+
Molecular Weight631.11 g/mol
Exact Mass630.63
IUPAC NameN-[1-(2-heptadecyl-3-methylimidazol-3-ium-1-yl)ethyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(C)n1cc[n+](C)c1CCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H79N3O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(45)42-39(3)44-38-37-43(4)41(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37-39H,5-36H2,1-4H3/p+1
InChIKeyBVHUPHKWASDZPO-UHFFFAOYSA-O
XLogP12.62
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.11
LogP ≤ 512.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methyl-3-propan-2-yl-2-tetradecylimidazol-1-ium
CID 87816281
1-heptyl-3-methyl-2-octylimidazol-3-ium
CID 87810602
2-decyl-1-methyl-3-undecylimidazol-1-ium
CID 87809509
N-octadecan-2-ylhexadecanamide
CID 87600664
N-heptan-2-yldodecanamide
CID 3484810
1,2-dihexyl-3-methylimidazol-3-ium chloride
CID 175553406
N-[1-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethyl]octadecanamide
CID 67907386
N-pentan-2-ylundecanamide
CID 173258559
1-hexadecyl-3-propan-2-yl-2-undecylimidazol-1-ium
CID 87811824
1,3-di(propan-2-yl)-2-tridecylimidazol-1-ium
CID 87816138
N-butan-2-ylhexacosanamide
CID 163047877
N-butan-2-ylnonanamide
CID 4188803

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-heptadecyl-3-methylimidazol-3-ium-1-yl)ethyl]octadecanamide?
The IUPAC name of N-[1-(2-heptadecyl-3-methylimidazol-3-ium-1-yl)ethyl]octadecanamide (CID 88517876) is N-[1-(2-heptadecyl-3-methylimidazol-3-ium-1-yl)ethyl]octadecanamide.
What is the SMILES notation for N-[1-(2-heptadecyl-3-methylimidazol-3-ium-1-yl)ethyl]octadecanamide?
The canonical SMILES for N-[1-(2-heptadecyl-3-methylimidazol-3-ium-1-yl)ethyl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)NC(C)n1cc[n+](C)c1CCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[1-(2-heptadecyl-3-methylimidazol-3-ium-1-yl)ethyl]octadecanamide?
The InChIKey is BVHUPHKWASDZPO-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H79N3O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(45)42-39(3)44-38-37-43(4)41(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37-39H,5-36H2,1-4H3/p+1.
What are the key properties of N-[1-(2-heptadecyl-3-methylimidazol-3-ium-1-yl)ethyl]octadecanamide?
N-[1-(2-heptadecyl-3-methylimidazol-3-ium-1-yl)ethyl]octadecanamide has a molecular weight of 631.11 g/mol, XLogP of 12.62, 34 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-heptadecyl-3-methylimidazol-3-ium-1-yl)ethyl]octadecanamide is sourced from PubChem (CID 88517876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).