2-heptadecyl-1-icosan-3-yl-3-methylimidazolidine;hydrochloride

C41H85ClN2 — CID 173344833

IUPAC2-heptadecyl-1-icosan-3-yl-3-methylimidazolidine;hydrochloride
SMILESCCCCCCCCCCCCCCCCCC(CC)N1CCN(C)C1CCCCCCCCCCCCCCCCC.Cl
InChIInChI=1S/C41H84N2.ClH/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(7-3)43-39-38-42(4)41(43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2;/h40-41H,5-39H2,1-4H3;1H
InChIKeyPBTGFHHJQSVCMJ-UHFFFAOYSA-N
MW641.60 g/mol
LogP14.28
Rot. Bonds34

About 2-heptadecyl-1-icosan-3-yl-3-methylimidazolidine;hydrochloride

2-heptadecyl-1-icosan-3-yl-3-methylimidazolidine;hydrochloride (PubChem CID 173344833) has the molecular formula C41H85ClN2 and a molecular weight of 641.60 g/mol. Its IUPAC name is 2-heptadecyl-1-icosan-3-yl-3-methylimidazolidine;hydrochloride.

Molecular Properties

Compound Name2-heptadecyl-1-icosan-3-yl-3-methylimidazolidine;hydrochloride
PubChem CID173344833
Molecular FormulaC41H85ClN2
Molecular Weight641.60 g/mol
Exact Mass640.64
IUPAC Name2-heptadecyl-1-icosan-3-yl-3-methylimidazolidine;hydrochloride
SMILESCCCCCCCCCCCCCCCCCC(CC)N1CCN(C)C1CCCCCCCCCCCCCCCCC.Cl
InChIInChI=1S/C41H84N2.ClH/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(7-3)43-39-38-42(4)41(43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2;/h40-41H,5-39H2,1-4H3;1H
InChIKeyPBTGFHHJQSVCMJ-UHFFFAOYSA-N
XLogP14.28
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.60
LogP ≤ 514.28
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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2-heptadecyl-1-octadecyl-3-propylimidazolidine
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(3S,4R)-3,4-dimethoxy-1-pentadecan-8-ylpyrrolidine
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(8R)-6-heptan-3-yl-3,6-diazatricyclo[3.2.1.03,8]octane
CID 146362025
1-decan-3-ylpyrrolidin-2-one
CID 175032444
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Frequently Asked Questions

What is the IUPAC name of 2-heptadecyl-1-icosan-3-yl-3-methylimidazolidine;hydrochloride?
The IUPAC name of 2-heptadecyl-1-icosan-3-yl-3-methylimidazolidine;hydrochloride (CID 173344833) is 2-heptadecyl-1-icosan-3-yl-3-methylimidazolidine;hydrochloride.
What is the SMILES notation for 2-heptadecyl-1-icosan-3-yl-3-methylimidazolidine;hydrochloride?
The canonical SMILES for 2-heptadecyl-1-icosan-3-yl-3-methylimidazolidine;hydrochloride is CCCCCCCCCCCCCCCCCC(CC)N1CCN(C)C1CCCCCCCCCCCCCCCCC.Cl.
What is the InChIKey of 2-heptadecyl-1-icosan-3-yl-3-methylimidazolidine;hydrochloride?
The InChIKey is PBTGFHHJQSVCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H84N2.ClH/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(7-3)43-39-38-42(4)41(43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2;/h40-41H,5-39H2,1-4H3;1H.
What are the key properties of 2-heptadecyl-1-icosan-3-yl-3-methylimidazolidine;hydrochloride?
2-heptadecyl-1-icosan-3-yl-3-methylimidazolidine;hydrochloride has a molecular weight of 641.60 g/mol, XLogP of 14.28, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadecyl-1-icosan-3-yl-3-methylimidazolidine;hydrochloride is sourced from PubChem (CID 173344833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).