N-[3-[benzyl(dimethyl)azaniumyl]propyl]-18-hydroxyoctadecanimidate;hydrochloride

C30H55ClN2O2 — CID 170853830

IUPACN-[3-[benzyl(dimethyl)azaniumyl]propyl]-18-hydroxyoctadecanimidate;hydrochloride
SMILESC[N+](C)(CCC/N=C(\[O-])CCCCCCCCCCCCCCCCCO)Cc1ccccc1.Cl
InChIInChI=1S/C30H54N2O2.ClH/c1-32(2,28-29-22-17-16-18-23-29)26-21-25-31-30(34)24-19-14-12-10-8-6-4-3-5-7-9-11-13-15-20-27-33;/h16-18,22-23,33H,3-15,19-21,24-28H2,1-2H3;1H
InChIKeyITWUUFOCMZBREI-UHFFFAOYSA-N
MW511.24 g/mol
LogP7.07
Rot. Bonds23

About N-[3-[benzyl(dimethyl)azaniumyl]propyl]-18-hydroxyoctadecanimidate;hydrochloride

N-[3-[benzyl(dimethyl)azaniumyl]propyl]-18-hydroxyoctadecanimidate;hydrochloride (PubChem CID 170853830) has the molecular formula C30H55ClN2O2 and a molecular weight of 511.24 g/mol. Its IUPAC name is N-[3-[benzyl(dimethyl)azaniumyl]propyl]-18-hydroxyoctadecanimidate;hydrochloride.

Molecular Properties

Compound NameN-[3-[benzyl(dimethyl)azaniumyl]propyl]-18-hydroxyoctadecanimidate;hydrochloride
PubChem CID170853830
Molecular FormulaC30H55ClN2O2
Molecular Weight511.24 g/mol
Exact Mass510.40
IUPAC NameN-[3-[benzyl(dimethyl)azaniumyl]propyl]-18-hydroxyoctadecanimidate;hydrochloride
SMILESC[N+](C)(CCC/N=C(\[O-])CCCCCCCCCCCCCCCCCO)Cc1ccccc1.Cl
InChIInChI=1S/C30H54N2O2.ClH/c1-32(2,28-29-22-17-16-18-23-29)26-21-25-31-30(34)24-19-14-12-10-8-6-4-3-5-7-9-11-13-15-20-27-33;/h16-18,22-23,33H,3-15,19-21,24-28H2,1-2H3;1H
InChIKeyITWUUFOCMZBREI-UHFFFAOYSA-N
XLogP7.07
TPSA55.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
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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Related Compounds

Benzoxonium Chloride
CID 29563
N-{3-[Benzyl(dimethyl)azaniumyl]propyl}-16-methylheptadecanimidate--hydrogen chloride (1/1)
CID 138401278
Ammonium, benzylbis(2-hydroxyethyl)tridecyl-, chloride
CID 59528
Benzenemethanaminium, N,N-bis(2-hydroxyethyl)-N-undecyl-, chloride (1:1)
CID 59530
C26H47ClN2O
CID 138397729
Benzenemethanaminium, N,N-bis(2-hydroxyethyl)-N-tetradecyl-, chloride (1:1)
CID 91922
Benzenemethanaminium, N-hexadecyl-N,N-bis(2-hydroxyethyl)-, chloride (1:1)
CID 103273
Benzenemethanaminium, N,N-bis(2-hydroxyethyl)-N-octadecyl-, chloride (1:1)
CID 117770
Benzyl-(2-dodecoxyethyl)-bis(2-hydroxyethyl)azanium bromide
CID 19026827
Benzenemethanaminium, N,N-bis(2-hydroxyethyl)-N-9-octadecenyl-, chloride, (Z)-
CID 20837947
Benzylbis(2-hydroxyethyl)(2-dodecyloxyethyl)ammonium chloride
CID 126960279
Tegodor 73
CID 124201549

Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(dimethyl)azaniumyl]propyl]-18-hydroxyoctadecanimidate;hydrochloride?
The IUPAC name of N-[3-[benzyl(dimethyl)azaniumyl]propyl]-18-hydroxyoctadecanimidate;hydrochloride (CID 170853830) is N-[3-[benzyl(dimethyl)azaniumyl]propyl]-18-hydroxyoctadecanimidate;hydrochloride.
What is the SMILES notation for N-[3-[benzyl(dimethyl)azaniumyl]propyl]-18-hydroxyoctadecanimidate;hydrochloride?
The canonical SMILES for N-[3-[benzyl(dimethyl)azaniumyl]propyl]-18-hydroxyoctadecanimidate;hydrochloride is C[N+](C)(CCC/N=C(\[O-])CCCCCCCCCCCCCCCCCO)Cc1ccccc1.Cl.
What is the InChIKey of N-[3-[benzyl(dimethyl)azaniumyl]propyl]-18-hydroxyoctadecanimidate;hydrochloride?
The InChIKey is ITWUUFOCMZBREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54N2O2.ClH/c1-32(2,28-29-22-17-16-18-23-29)26-21-25-31-30(34)24-19-14-12-10-8-6-4-3-5-7-9-11-13-15-20-27-33;/h16-18,22-23,33H,3-15,19-21,24-28H2,1-2H3;1H.
What are the key properties of N-[3-[benzyl(dimethyl)azaniumyl]propyl]-18-hydroxyoctadecanimidate;hydrochloride?
N-[3-[benzyl(dimethyl)azaniumyl]propyl]-18-hydroxyoctadecanimidate;hydrochloride has a molecular weight of 511.24 g/mol, XLogP of 7.07, 23 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]-18-hydroxyoctadecanimidate;hydrochloride is sourced from PubChem (CID 170853830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).