N-[3-[benzyl(dimethyl)azaniumyl]propyl]-9-hydroxyoctadecanimidate;hydrochloride

C30H55ClN2O2 — CID 138401630

IUPACN-[3-[benzyl(dimethyl)azaniumyl]propyl]-9-hydroxyoctadecanimidate;hydrochloride
SMILESCCCCCCCCCC(O)CCCCCCC/C([O-])=N/CCC[N+](C)(C)Cc1ccccc1.Cl
InChIInChI=1S/C30H54N2O2.ClH/c1-4-5-6-7-8-10-16-22-29(33)23-17-11-9-12-18-24-30(34)31-25-19-26-32(2,3)27-28-20-14-13-15-21-28;/h13-15,20-21,29,33H,4-12,16-19,22-27H2,1-3H3;1H
InChIKeyCAKRIPSYNWPZCT-UHFFFAOYSA-N
MW511.24 g/mol
LogP7.07
Rot. Bonds22

About N-[3-[benzyl(dimethyl)azaniumyl]propyl]-9-hydroxyoctadecanimidate;hydrochloride

N-[3-[benzyl(dimethyl)azaniumyl]propyl]-9-hydroxyoctadecanimidate;hydrochloride (PubChem CID 138401630) has the molecular formula C30H55ClN2O2 and a molecular weight of 511.24 g/mol. Its IUPAC name is N-[3-[benzyl(dimethyl)azaniumyl]propyl]-9-hydroxyoctadecanimidate;hydrochloride.

Molecular Properties

Compound NameN-[3-[benzyl(dimethyl)azaniumyl]propyl]-9-hydroxyoctadecanimidate;hydrochloride
PubChem CID138401630
Molecular FormulaC30H55ClN2O2
Molecular Weight511.24 g/mol
Exact Mass510.40
IUPAC NameN-[3-[benzyl(dimethyl)azaniumyl]propyl]-9-hydroxyoctadecanimidate;hydrochloride
SMILESCCCCCCCCCC(O)CCCCCCC/C([O-])=N/CCC[N+](C)(C)Cc1ccccc1.Cl
InChIInChI=1S/C30H54N2O2.ClH/c1-4-5-6-7-8-10-16-22-29(33)23-17-11-9-12-18-24-30(34)31-25-19-26-32(2,3)27-28-20-14-13-15-21-28;/h13-15,20-21,29,33H,4-12,16-19,22-27H2,1-3H3;1H
InChIKeyCAKRIPSYNWPZCT-UHFFFAOYSA-N
XLogP7.07
TPSA55.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.24
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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]-9-hydroxyoctadecanimidate;hydrochloride?
The IUPAC name of N-[3-[benzyl(dimethyl)azaniumyl]propyl]-9-hydroxyoctadecanimidate;hydrochloride (CID 138401630) is N-[3-[benzyl(dimethyl)azaniumyl]propyl]-9-hydroxyoctadecanimidate;hydrochloride.
What is the SMILES notation for N-[3-[benzyl(dimethyl)azaniumyl]propyl]-9-hydroxyoctadecanimidate;hydrochloride?
The canonical SMILES for N-[3-[benzyl(dimethyl)azaniumyl]propyl]-9-hydroxyoctadecanimidate;hydrochloride is CCCCCCCCCC(O)CCCCCCC/C([O-])=N/CCC[N+](C)(C)Cc1ccccc1.Cl.
What is the InChIKey of N-[3-[benzyl(dimethyl)azaniumyl]propyl]-9-hydroxyoctadecanimidate;hydrochloride?
The InChIKey is CAKRIPSYNWPZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54N2O2.ClH/c1-4-5-6-7-8-10-16-22-29(33)23-17-11-9-12-18-24-30(34)31-25-19-26-32(2,3)27-28-20-14-13-15-21-28;/h13-15,20-21,29,33H,4-12,16-19,22-27H2,1-3H3;1H.
What are the key properties of N-[3-[benzyl(dimethyl)azaniumyl]propyl]-9-hydroxyoctadecanimidate;hydrochloride?
N-[3-[benzyl(dimethyl)azaniumyl]propyl]-9-hydroxyoctadecanimidate;hydrochloride has a molecular weight of 511.24 g/mol, XLogP of 7.07, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(dimethyl)azaniumyl]propyl]-9-hydroxyoctadecanimidate;hydrochloride is sourced from PubChem (CID 138401630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).