N-[1-(2-heptadecyl-1H-imidazol-5-yl)ethyl]octadecanamide;hydrochloride

C40H78ClN3O — CID 141380528

IUPACN-[1-(2-heptadecyl-1H-imidazol-5-yl)ethyl]octadecanamide;hydrochloride
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(C)c1cnc(CCCCCCCCCCCCCCCCC)[nH]1.Cl
InChIInChI=1S/C40H77N3O.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39-41-36-38(43-39)37(3)42-40(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h36-37H,4-35H2,1-3H3,(H,41,43)(H,42,44);1H
InChIKeyCQLDZIPIKVPCRV-UHFFFAOYSA-N
MW652.54 g/mol
LogP13.68
Rot. Bonds34

About N-[1-(2-heptadecyl-1H-imidazol-5-yl)ethyl]octadecanamide;hydrochloride

N-[1-(2-heptadecyl-1H-imidazol-5-yl)ethyl]octadecanamide;hydrochloride (PubChem CID 141380528) has the molecular formula C40H78ClN3O and a molecular weight of 652.54 g/mol. Its IUPAC name is N-[1-(2-heptadecyl-1H-imidazol-5-yl)ethyl]octadecanamide;hydrochloride.

Molecular Properties

Compound NameN-[1-(2-heptadecyl-1H-imidazol-5-yl)ethyl]octadecanamide;hydrochloride
PubChem CID141380528
Molecular FormulaC40H78ClN3O
Molecular Weight652.54 g/mol
Exact Mass651.58
IUPAC NameN-[1-(2-heptadecyl-1H-imidazol-5-yl)ethyl]octadecanamide;hydrochloride
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(C)c1cnc(CCCCCCCCCCCCCCCCC)[nH]1.Cl
InChIInChI=1S/C40H77N3O.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39-41-36-38(43-39)37(3)42-40(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h36-37H,4-35H2,1-3H3,(H,41,43)(H,42,44);1H
InChIKeyCQLDZIPIKVPCRV-UHFFFAOYSA-N
XLogP13.68
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.54
LogP ≤ 513.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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N-[1-(1H-pyrazol-4-yl)ethyl]nonanamide
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acetic acid;2,5-dihexyl-1H-imidazole
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N-[1-(2H-tetrazol-5-yl)ethyl]dodecanamide
CID 65426546
5-(2-amino-1H-imidazol-5-yl)-N-hexylpentanamide;hydrochloride
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2-pentyl-1H-imidazole-5-carbaldehyde;hydrochloride
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5-methyl-2-octyl-1H-imidazole;hydrate
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5-(2-amino-1H-imidazol-5-yl)-N-hexylpentanamide
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2-(2-heptadecyl-1H-imidazol-5-yl)ethanol
CID 10617878

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-heptadecyl-1H-imidazol-5-yl)ethyl]octadecanamide;hydrochloride?
The IUPAC name of N-[1-(2-heptadecyl-1H-imidazol-5-yl)ethyl]octadecanamide;hydrochloride (CID 141380528) is N-[1-(2-heptadecyl-1H-imidazol-5-yl)ethyl]octadecanamide;hydrochloride.
What is the SMILES notation for N-[1-(2-heptadecyl-1H-imidazol-5-yl)ethyl]octadecanamide;hydrochloride?
The canonical SMILES for N-[1-(2-heptadecyl-1H-imidazol-5-yl)ethyl]octadecanamide;hydrochloride is CCCCCCCCCCCCCCCCCC(=O)NC(C)c1cnc(CCCCCCCCCCCCCCCCC)[nH]1.Cl.
What is the InChIKey of N-[1-(2-heptadecyl-1H-imidazol-5-yl)ethyl]octadecanamide;hydrochloride?
The InChIKey is CQLDZIPIKVPCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H77N3O.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39-41-36-38(43-39)37(3)42-40(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h36-37H,4-35H2,1-3H3,(H,41,43)(H,42,44);1H.
What are the key properties of N-[1-(2-heptadecyl-1H-imidazol-5-yl)ethyl]octadecanamide;hydrochloride?
N-[1-(2-heptadecyl-1H-imidazol-5-yl)ethyl]octadecanamide;hydrochloride has a molecular weight of 652.54 g/mol, XLogP of 13.68, 34 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-heptadecyl-1H-imidazol-5-yl)ethyl]octadecanamide;hydrochloride is sourced from PubChem (CID 141380528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).