1-methyl-3-octadecan-3-yl-2-pentadecylimidazolidine;hydrochloride

C37H77ClN2 — CID 173344905

IUPAC1-methyl-3-octadecan-3-yl-2-pentadecylimidazolidine;hydrochloride
SMILESCCCCCCCCCCCCCCCC(CC)N1CCN(C)C1CCCCCCCCCCCCCCC.Cl
InChIInChI=1S/C37H76N2.ClH/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-36(7-3)39-35-34-38(4)37(39)33-31-29-27-25-23-21-19-17-15-13-11-9-6-2;/h36-37H,5-35H2,1-4H3;1H
InChIKeyXGUQHZUTNATODI-UHFFFAOYSA-N
MW585.49 g/mol
LogP12.72
Rot. Bonds30

About 1-methyl-3-octadecan-3-yl-2-pentadecylimidazolidine;hydrochloride

1-methyl-3-octadecan-3-yl-2-pentadecylimidazolidine;hydrochloride (PubChem CID 173344905) has the molecular formula C37H77ClN2 and a molecular weight of 585.49 g/mol. Its IUPAC name is 1-methyl-3-octadecan-3-yl-2-pentadecylimidazolidine;hydrochloride.

Molecular Properties

Compound Name1-methyl-3-octadecan-3-yl-2-pentadecylimidazolidine;hydrochloride
PubChem CID173344905
Molecular FormulaC37H77ClN2
Molecular Weight585.49 g/mol
Exact Mass584.58
IUPAC Name1-methyl-3-octadecan-3-yl-2-pentadecylimidazolidine;hydrochloride
SMILESCCCCCCCCCCCCCCCC(CC)N1CCN(C)C1CCCCCCCCCCCCCCC.Cl
InChIInChI=1S/C37H76N2.ClH/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-36(7-3)39-35-34-38(4)37(39)33-31-29-27-25-23-21-19-17-15-13-11-9-6-2;/h36-37H,5-35H2,1-4H3;1H
InChIKeyXGUQHZUTNATODI-UHFFFAOYSA-N
XLogP12.72
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.49
LogP ≤ 512.72
H-Bond Donors ≤ 50
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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1-octadecan-4-ylaziridine
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2-heptadecyl-1-octadecyl-3-propylimidazolidine
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(3S,4R)-3,4-dimethoxy-1-pentadecan-8-ylpyrrolidine
CID 126672077
(8R)-6-heptan-3-yl-3,6-diazatricyclo[3.2.1.03,8]octane
CID 146362025
1-decan-3-ylpyrrolidin-2-one
CID 175032444
1-(1,4-dimethylpiperazin-2-yl)decan-1-ol
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-octadecan-3-yl-2-pentadecylimidazolidine;hydrochloride?
The IUPAC name of 1-methyl-3-octadecan-3-yl-2-pentadecylimidazolidine;hydrochloride (CID 173344905) is 1-methyl-3-octadecan-3-yl-2-pentadecylimidazolidine;hydrochloride.
What is the SMILES notation for 1-methyl-3-octadecan-3-yl-2-pentadecylimidazolidine;hydrochloride?
The canonical SMILES for 1-methyl-3-octadecan-3-yl-2-pentadecylimidazolidine;hydrochloride is CCCCCCCCCCCCCCCC(CC)N1CCN(C)C1CCCCCCCCCCCCCCC.Cl.
What is the InChIKey of 1-methyl-3-octadecan-3-yl-2-pentadecylimidazolidine;hydrochloride?
The InChIKey is XGUQHZUTNATODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H76N2.ClH/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-36(7-3)39-35-34-38(4)37(39)33-31-29-27-25-23-21-19-17-15-13-11-9-6-2;/h36-37H,5-35H2,1-4H3;1H.
What are the key properties of 1-methyl-3-octadecan-3-yl-2-pentadecylimidazolidine;hydrochloride?
1-methyl-3-octadecan-3-yl-2-pentadecylimidazolidine;hydrochloride has a molecular weight of 585.49 g/mol, XLogP of 12.72, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-octadecan-3-yl-2-pentadecylimidazolidine;hydrochloride is sourced from PubChem (CID 173344905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).