(Z,12R)-N-[3-[benzyl(dimethyl)azaniumyl]propyl]-12-hydroxyoctadec-9-enimidate;hydrochloride

C30H53ClN2O2 — CID 170853835

IUPAC(Z,12R)-N-[3-[benzyl(dimethyl)azaniumyl]propyl]-12-hydroxyoctadec-9-enimidate;hydrochloride
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCC/C([O-])=N/CCC[N+](C)(C)Cc1ccccc1.Cl
InChIInChI=1S/C30H52N2O2.ClH/c1-4-5-6-16-22-29(33)23-17-11-9-7-8-10-12-18-24-30(34)31-25-19-26-32(2,3)27-28-20-14-13-15-21-28;/h11,13-15,17,20-21,29,33H,4-10,12,16,18-19,22-27H2,1-3H3;1H/b17-11-;/t29-;/m1./s1
InChIKeyWOCCXUPQKZYAIW-QPVZQWBHSA-N
MW509.22 g/mol
LogP6.84
Rot. Bonds21

About (Z,12R)-N-[3-[benzyl(dimethyl)azaniumyl]propyl]-12-hydroxyoctadec-9-enimidate;hydrochloride

(Z,12R)-N-[3-[benzyl(dimethyl)azaniumyl]propyl]-12-hydroxyoctadec-9-enimidate;hydrochloride (PubChem CID 170853835) has the molecular formula C30H53ClN2O2 and a molecular weight of 509.22 g/mol. Its IUPAC name is (Z,12R)-N-[3-[benzyl(dimethyl)azaniumyl]propyl]-12-hydroxyoctadec-9-enimidate;hydrochloride.

Molecular Properties

Compound Name(Z,12R)-N-[3-[benzyl(dimethyl)azaniumyl]propyl]-12-hydroxyoctadec-9-enimidate;hydrochloride
PubChem CID170853835
Molecular FormulaC30H53ClN2O2
Molecular Weight509.22 g/mol
Exact Mass508.38
IUPAC Name(Z,12R)-N-[3-[benzyl(dimethyl)azaniumyl]propyl]-12-hydroxyoctadec-9-enimidate;hydrochloride
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCC/C([O-])=N/CCC[N+](C)(C)Cc1ccccc1.Cl
InChIInChI=1S/C30H52N2O2.ClH/c1-4-5-6-16-22-29(33)23-17-11-9-7-8-10-12-18-24-30(34)31-25-19-26-32(2,3)27-28-20-14-13-15-21-28;/h11,13-15,17,20-21,29,33H,4-10,12,16,18-19,22-27H2,1-3H3;1H/b17-11-;/t29-;/m1./s1
InChIKeyWOCCXUPQKZYAIW-QPVZQWBHSA-N
XLogP6.84
TPSA55.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.22
LogP ≤ 56.84
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Benzenemethanaminium, N-dodecyl-N,N-bis(2-hydroxypropyl)-, chloride (1:1)
CID 103099
Benzenemethanaminium, N,N-bis(2-hydroxypropyl)-N-octadecyl-, chloride (1:1)
CID 103101
Benzenemethanaminium, N-hexadecyl-N,N-bis(2-hydroxypropyl)-, chloride (1:1)
CID 103275
Benzenemethanaminium, N,N-bis(2-hydroxypropyl)-N-tetradecyl-, chloride (1:1)
CID 3034700
N-{3-[Benzyl(dimethyl)azaniumyl]propyl}-16-methylheptadecanimidate--hydrogen chloride (1/1)
CID 138401278
C26H47ClN2O
CID 138397729
Benzenemethanaminium, N,N-bis(2-hydroxypropyl)-N-octadecen-1-yl-, chloride (1:1)
CID 103470
Benzenemethanaminium, N,N-bis(2-hydroxypropyl)-N-octyl-, chloride (1:1)
CID 3034699
Benzenemethanaminium, N-decyl-N,N-bis(2-hydroxypropyl)-, chloride (1:1)
CID 3034701
N-Methyl-N-(2-hydroxyethyl)-N-(2-hydroxydodecyl)-N-benzyl ammonium chloride
CID 32332
Benzenemethanaminium, N-(2-hydroxydodecyl)-N-(2-hydroxyethyl)-N-methyl-
CID 32333
Benzyl-(2-hydroxydodecyl)-dimethylazanium
CID 5463770

Frequently Asked Questions

What is the IUPAC name of (Z,12R)-N-[3-[benzyl(dimethyl)azaniumyl]propyl]-12-hydroxyoctadec-9-enimidate;hydrochloride?
The IUPAC name of (Z,12R)-N-[3-[benzyl(dimethyl)azaniumyl]propyl]-12-hydroxyoctadec-9-enimidate;hydrochloride (CID 170853835) is (Z,12R)-N-[3-[benzyl(dimethyl)azaniumyl]propyl]-12-hydroxyoctadec-9-enimidate;hydrochloride.
What is the SMILES notation for (Z,12R)-N-[3-[benzyl(dimethyl)azaniumyl]propyl]-12-hydroxyoctadec-9-enimidate;hydrochloride?
The canonical SMILES for (Z,12R)-N-[3-[benzyl(dimethyl)azaniumyl]propyl]-12-hydroxyoctadec-9-enimidate;hydrochloride is CCCCCC[C@@H](O)C/C=C\CCCCCCC/C([O-])=N/CCC[N+](C)(C)Cc1ccccc1.Cl.
What is the InChIKey of (Z,12R)-N-[3-[benzyl(dimethyl)azaniumyl]propyl]-12-hydroxyoctadec-9-enimidate;hydrochloride?
The InChIKey is WOCCXUPQKZYAIW-QPVZQWBHSA-N. The full InChI is InChI=1S/C30H52N2O2.ClH/c1-4-5-6-16-22-29(33)23-17-11-9-7-8-10-12-18-24-30(34)31-25-19-26-32(2,3)27-28-20-14-13-15-21-28;/h11,13-15,17,20-21,29,33H,4-10,12,16,18-19,22-27H2,1-3H3;1H/b17-11-;/t29-;/m1./s1.
What are the key properties of (Z,12R)-N-[3-[benzyl(dimethyl)azaniumyl]propyl]-12-hydroxyoctadec-9-enimidate;hydrochloride?
(Z,12R)-N-[3-[benzyl(dimethyl)azaniumyl]propyl]-12-hydroxyoctadec-9-enimidate;hydrochloride has a molecular weight of 509.22 g/mol, XLogP of 6.84, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,12R)-N-[3-[benzyl(dimethyl)azaniumyl]propyl]-12-hydroxyoctadec-9-enimidate;hydrochloride is sourced from PubChem (CID 170853835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).