N-benzylcarbamate;benzyl-hexadecyl-dimethylazanium

C33H54N2O2 — CID 161369723

IUPACN-benzylcarbamate;benzyl-hexadecyl-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.O=C([O-])NCc1ccccc1
InChIInChI=1S/C25H46N.C8H9NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;10-8(11)9-6-7-4-2-1-3-5-7/h17-19,21-22H,4-16,20,23-24H2,1-3H3;1-5,9H,6H2,(H,10,11)/q+1;/p-1
InChIKeyVQHNLMYBSCCEIL-UHFFFAOYSA-M
MW510.81 g/mol
LogP7.86
Rot. Bonds19

About N-benzylcarbamate;benzyl-hexadecyl-dimethylazanium

N-benzylcarbamate;benzyl-hexadecyl-dimethylazanium (PubChem CID 161369723) has the molecular formula C33H54N2O2 and a molecular weight of 510.81 g/mol. Its IUPAC name is N-benzylcarbamate;benzyl-hexadecyl-dimethylazanium.

Molecular Properties

Compound NameN-benzylcarbamate;benzyl-hexadecyl-dimethylazanium
PubChem CID161369723
Molecular FormulaC33H54N2O2
Molecular Weight510.81 g/mol
Exact Mass510.42
IUPAC NameN-benzylcarbamate;benzyl-hexadecyl-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.O=C([O-])NCc1ccccc1
InChIInChI=1S/C25H46N.C8H9NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;10-8(11)9-6-7-4-2-1-3-5-7/h17-19,21-22H,4-16,20,23-24H2,1-3H3;1-5,9H,6H2,(H,10,11)/q+1;/p-1
InChIKeyVQHNLMYBSCCEIL-UHFFFAOYSA-M
XLogP7.86
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.81
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(benzyl-dodecyl-dimethylazanium);butanedioate
CID 118659054
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741
sodium;benzyl-dodecyl-dimethylazanium;benzoate;chloride
CID 174747093
tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719
benzyl-heptyl-dimethylazanium chloride
CID 23274918
benzyl-dodecyl-dimethylazanium bromide
CID 23705
benzyl-hexadecyl-dimethylazanium;hydrobromide
CID 174689063
benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride
CID 162146991
benzyl-dimethyl-octadecylazanium;sulfuric acid
CID 87837990
benzyl-dodecyl-dimethylazanium;ethanol;chloride
CID 87709845
azane;benzyl-dimethyl-octadecylazanium;hydrochloride
CID 174832079

Frequently Asked Questions

What is the IUPAC name of N-benzylcarbamate;benzyl-hexadecyl-dimethylazanium?
The IUPAC name of N-benzylcarbamate;benzyl-hexadecyl-dimethylazanium (CID 161369723) is N-benzylcarbamate;benzyl-hexadecyl-dimethylazanium.
What is the SMILES notation for N-benzylcarbamate;benzyl-hexadecyl-dimethylazanium?
The canonical SMILES for N-benzylcarbamate;benzyl-hexadecyl-dimethylazanium is CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.O=C([O-])NCc1ccccc1.
What is the InChIKey of N-benzylcarbamate;benzyl-hexadecyl-dimethylazanium?
The InChIKey is VQHNLMYBSCCEIL-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H46N.C8H9NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;10-8(11)9-6-7-4-2-1-3-5-7/h17-19,21-22H,4-16,20,23-24H2,1-3H3;1-5,9H,6H2,(H,10,11)/q+1;/p-1.
What are the key properties of N-benzylcarbamate;benzyl-hexadecyl-dimethylazanium?
N-benzylcarbamate;benzyl-hexadecyl-dimethylazanium has a molecular weight of 510.81 g/mol, XLogP of 7.86, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylcarbamate;benzyl-hexadecyl-dimethylazanium is sourced from PubChem (CID 161369723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).