N-[3-[benzyl(dimethyl)azaniumyl]propyl]tetradecanimidate;hydrochloride

C26H47ClN2O — CID 138397729

IUPACN-[3-[benzyl(dimethyl)azaniumyl]propyl]tetradecanimidate;hydrochloride
SMILESCCCCCCCCCCCCC/C([O-])=N/CCC[N+](C)(C)Cc1ccccc1.Cl
InChIInChI=1S/C26H46N2O.ClH/c1-4-5-6-7-8-9-10-11-12-13-17-21-26(29)27-22-18-23-28(2,3)24-25-19-15-14-16-20-25;/h14-16,19-20H,4-13,17-18,21-24H2,1-3H3;1H
InChIKeyJQQZCIIDNVIQKO-UHFFFAOYSA-N
MW439.13 g/mol
LogP6.53
Rot. Bonds18

About N-[3-[benzyl(dimethyl)azaniumyl]propyl]tetradecanimidate;hydrochloride

N-[3-[benzyl(dimethyl)azaniumyl]propyl]tetradecanimidate;hydrochloride (PubChem CID 138397729) has the molecular formula C26H47ClN2O and a molecular weight of 439.13 g/mol. Its IUPAC name is N-[3-[benzyl(dimethyl)azaniumyl]propyl]tetradecanimidate;hydrochloride.

Molecular Properties

Compound NameN-[3-[benzyl(dimethyl)azaniumyl]propyl]tetradecanimidate;hydrochloride
PubChem CID138397729
Molecular FormulaC26H47ClN2O
Molecular Weight439.13 g/mol
Exact Mass438.34
IUPAC NameN-[3-[benzyl(dimethyl)azaniumyl]propyl]tetradecanimidate;hydrochloride
SMILESCCCCCCCCCCCCC/C([O-])=N/CCC[N+](C)(C)Cc1ccccc1.Cl
InChIInChI=1S/C26H46N2O.ClH/c1-4-5-6-7-8-9-10-11-12-13-17-21-26(29)27-22-18-23-28(2,3)24-25-19-15-14-16-20-25;/h14-16,19-20H,4-13,17-18,21-24H2,1-3H3;1H
InChIKeyJQQZCIIDNVIQKO-UHFFFAOYSA-N
XLogP6.53
TPSA35.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.13
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(dimethyl)azaniumyl]propyl]tetradecanimidate;hydrochloride?
The IUPAC name of N-[3-[benzyl(dimethyl)azaniumyl]propyl]tetradecanimidate;hydrochloride (CID 138397729) is N-[3-[benzyl(dimethyl)azaniumyl]propyl]tetradecanimidate;hydrochloride.
What is the SMILES notation for N-[3-[benzyl(dimethyl)azaniumyl]propyl]tetradecanimidate;hydrochloride?
The canonical SMILES for N-[3-[benzyl(dimethyl)azaniumyl]propyl]tetradecanimidate;hydrochloride is CCCCCCCCCCCCC/C([O-])=N/CCC[N+](C)(C)Cc1ccccc1.Cl.
What is the InChIKey of N-[3-[benzyl(dimethyl)azaniumyl]propyl]tetradecanimidate;hydrochloride?
The InChIKey is JQQZCIIDNVIQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N2O.ClH/c1-4-5-6-7-8-9-10-11-12-13-17-21-26(29)27-22-18-23-28(2,3)24-25-19-15-14-16-20-25;/h14-16,19-20H,4-13,17-18,21-24H2,1-3H3;1H.
What are the key properties of N-[3-[benzyl(dimethyl)azaniumyl]propyl]tetradecanimidate;hydrochloride?
N-[3-[benzyl(dimethyl)azaniumyl]propyl]tetradecanimidate;hydrochloride has a molecular weight of 439.13 g/mol, XLogP of 6.53, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(dimethyl)azaniumyl]propyl]tetradecanimidate;hydrochloride is sourced from PubChem (CID 138397729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).