N-[3-[benzyl(dimethyl)azaniumyl]propyl]-16-methylheptadecanimidate;hydrochloride

C30H55ClN2O — CID 138401278

IUPACN-[3-[benzyl(dimethyl)azaniumyl]propyl]-16-methylheptadecanimidate;hydrochloride
SMILESCC(C)CCCCCCCCCCCCCC/C([O-])=N/CCC[N+](C)(C)Cc1ccccc1.Cl
InChIInChI=1S/C30H54N2O.ClH/c1-28(2)21-16-13-11-9-7-5-6-8-10-12-14-19-24-30(33)31-25-20-26-32(3,4)27-29-22-17-15-18-23-29;/h15,17-18,22-23,28H,5-14,16,19-21,24-27H2,1-4H3;1H
InChIKeyNXQFUHDNRBQQAE-UHFFFAOYSA-N
MW495.24 g/mol
LogP7.95
Rot. Bonds21

About N-[3-[benzyl(dimethyl)azaniumyl]propyl]-16-methylheptadecanimidate;hydrochloride

N-[3-[benzyl(dimethyl)azaniumyl]propyl]-16-methylheptadecanimidate;hydrochloride (PubChem CID 138401278) has the molecular formula C30H55ClN2O and a molecular weight of 495.24 g/mol. Its IUPAC name is N-[3-[benzyl(dimethyl)azaniumyl]propyl]-16-methylheptadecanimidate;hydrochloride.

Molecular Properties

Compound NameN-[3-[benzyl(dimethyl)azaniumyl]propyl]-16-methylheptadecanimidate;hydrochloride
PubChem CID138401278
Molecular FormulaC30H55ClN2O
Molecular Weight495.24 g/mol
Exact Mass494.40
IUPAC NameN-[3-[benzyl(dimethyl)azaniumyl]propyl]-16-methylheptadecanimidate;hydrochloride
SMILESCC(C)CCCCCCCCCCCCCC/C([O-])=N/CCC[N+](C)(C)Cc1ccccc1.Cl
InChIInChI=1S/C30H54N2O.ClH/c1-28(2)21-16-13-11-9-7-5-6-8-10-12-14-19-24-30(33)31-25-20-26-32(3,4)27-29-22-17-15-18-23-29;/h15,17-18,22-23,28H,5-14,16,19-21,24-27H2,1-4H3;1H
InChIKeyNXQFUHDNRBQQAE-UHFFFAOYSA-N
XLogP7.95
TPSA35.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.24
LogP ≤ 57.95
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]-16-methylheptadecanimidate;hydrochloride?
The IUPAC name of N-[3-[benzyl(dimethyl)azaniumyl]propyl]-16-methylheptadecanimidate;hydrochloride (CID 138401278) is N-[3-[benzyl(dimethyl)azaniumyl]propyl]-16-methylheptadecanimidate;hydrochloride.
What is the SMILES notation for N-[3-[benzyl(dimethyl)azaniumyl]propyl]-16-methylheptadecanimidate;hydrochloride?
The canonical SMILES for N-[3-[benzyl(dimethyl)azaniumyl]propyl]-16-methylheptadecanimidate;hydrochloride is CC(C)CCCCCCCCCCCCCC/C([O-])=N/CCC[N+](C)(C)Cc1ccccc1.Cl.
What is the InChIKey of N-[3-[benzyl(dimethyl)azaniumyl]propyl]-16-methylheptadecanimidate;hydrochloride?
The InChIKey is NXQFUHDNRBQQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54N2O.ClH/c1-28(2)21-16-13-11-9-7-5-6-8-10-12-14-19-24-30(33)31-25-20-26-32(3,4)27-29-22-17-15-18-23-29;/h15,17-18,22-23,28H,5-14,16,19-21,24-27H2,1-4H3;1H.
What are the key properties of N-[3-[benzyl(dimethyl)azaniumyl]propyl]-16-methylheptadecanimidate;hydrochloride?
N-[3-[benzyl(dimethyl)azaniumyl]propyl]-16-methylheptadecanimidate;hydrochloride has a molecular weight of 495.24 g/mol, XLogP of 7.95, 21 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]-16-methylheptadecanimidate;hydrochloride is sourced from PubChem (CID 138401278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).