18-methyl-N-(oxiran-2-ylmethyl)nonadec-9-en-1-amine;hydrochloride

C23H46ClNO — CID 173359513

IUPAC18-methyl-N-(oxiran-2-ylmethyl)nonadec-9-en-1-amine;hydrochloride
SMILESCC(C)CCCCCCCC=CCCCCCCCCNCC1CO1.Cl
InChIInChI=1S/C23H45NO.ClH/c1-22(2)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-24-20-23-21-25-23;/h3-4,22-24H,5-21H2,1-2H3;1H
InChIKeyLCPIMGAGNZFUQT-UHFFFAOYSA-N
MW388.08 g/mol
LogP7.07
Rot. Bonds19

About 18-methyl-N-(oxiran-2-ylmethyl)nonadec-9-en-1-amine;hydrochloride

18-methyl-N-(oxiran-2-ylmethyl)nonadec-9-en-1-amine;hydrochloride (PubChem CID 173359513) has the molecular formula C23H46ClNO and a molecular weight of 388.08 g/mol. Its IUPAC name is 18-methyl-N-(oxiran-2-ylmethyl)nonadec-9-en-1-amine;hydrochloride.

Molecular Properties

Compound Name18-methyl-N-(oxiran-2-ylmethyl)nonadec-9-en-1-amine;hydrochloride
PubChem CID173359513
Molecular FormulaC23H46ClNO
Molecular Weight388.08 g/mol
Exact Mass387.33
IUPAC Name18-methyl-N-(oxiran-2-ylmethyl)nonadec-9-en-1-amine;hydrochloride
SMILESCC(C)CCCCCCCC=CCCCCCCCCNCC1CO1.Cl
InChIInChI=1S/C23H45NO.ClH/c1-22(2)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-24-20-23-21-25-23;/h3-4,22-24H,5-21H2,1-2H3;1H
InChIKeyLCPIMGAGNZFUQT-UHFFFAOYSA-N
XLogP7.07
TPSA24.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.08
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis(oxiran-2-ylmethyl)butane-1,4-diamine
CID 88786116
18-methyl-N-oxidononadec-9-en-1-amine
CID 173000283
(E)-2,15-dimethylhexadec-8-ene
CID 176630932
(Z)-2,15-dimethylhexadec-8-ene
CID 176630952
5-methyl-N-(oxan-2-ylmethyl)hexan-1-amine
CID 115325674
2-(8-methylnon-1-enoxymethyl)oxirane
CID 140713712
2-[[(Z)-18-methylnonadec-9-enyl]amino]acetic acid
CID 135241938
(Z)-2,11-dimethyldodec-6-ene;(E)-2,11-dimethyldodec-6-ene;(Z)-2,14-dimethylpentadec-6-ene;(E)-2,14-dimethylpentadec-6-ene
CID 161032897
(E)-2,16-dimethylheptadec-6-ene
CID 176630989
(Z)-2,16-dimethylheptadec-6-ene
CID 176630987
(E)-2,13-dimethyltetradec-7-ene
CID 176630990
2-[[(Z)-18-methylnonadec-9-enyl]amino]acetic acid;hydrate
CID 170842960

Frequently Asked Questions

What is the IUPAC name of 18-methyl-N-(oxiran-2-ylmethyl)nonadec-9-en-1-amine;hydrochloride?
The IUPAC name of 18-methyl-N-(oxiran-2-ylmethyl)nonadec-9-en-1-amine;hydrochloride (CID 173359513) is 18-methyl-N-(oxiran-2-ylmethyl)nonadec-9-en-1-amine;hydrochloride.
What is the SMILES notation for 18-methyl-N-(oxiran-2-ylmethyl)nonadec-9-en-1-amine;hydrochloride?
The canonical SMILES for 18-methyl-N-(oxiran-2-ylmethyl)nonadec-9-en-1-amine;hydrochloride is CC(C)CCCCCCCC=CCCCCCCCCNCC1CO1.Cl.
What is the InChIKey of 18-methyl-N-(oxiran-2-ylmethyl)nonadec-9-en-1-amine;hydrochloride?
The InChIKey is LCPIMGAGNZFUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45NO.ClH/c1-22(2)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-24-20-23-21-25-23;/h3-4,22-24H,5-21H2,1-2H3;1H.
What are the key properties of 18-methyl-N-(oxiran-2-ylmethyl)nonadec-9-en-1-amine;hydrochloride?
18-methyl-N-(oxiran-2-ylmethyl)nonadec-9-en-1-amine;hydrochloride has a molecular weight of 388.08 g/mol, XLogP of 7.07, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-methyl-N-(oxiran-2-ylmethyl)nonadec-9-en-1-amine;hydrochloride is sourced from PubChem (CID 173359513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).