ethyl N,N-di(heptadecyl)carbamate

C37H75NO2 — CID 70629745

IUPACethyl N,N-di(heptadecyl)carbamate
SMILESCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCC)C(=O)OCC
InChIInChI=1S/C37H75NO2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(37(39)40-6-3)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h4-36H2,1-3H3
InChIKeyYAFSMOPBSTZRAQ-UHFFFAOYSA-N
MW566.01 g/mol
LogP13.19
Rot. Bonds33

About ethyl N,N-di(heptadecyl)carbamate

ethyl N,N-di(heptadecyl)carbamate (PubChem CID 70629745) has the molecular formula C37H75NO2 and a molecular weight of 566.01 g/mol. Its IUPAC name is ethyl N,N-di(heptadecyl)carbamate.

Molecular Properties

Compound Nameethyl N,N-di(heptadecyl)carbamate
PubChem CID70629745
Molecular FormulaC37H75NO2
Molecular Weight566.01 g/mol
Exact Mass565.58
IUPAC Nameethyl N,N-di(heptadecyl)carbamate
SMILESCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCC)C(=O)OCC
InChIInChI=1S/C37H75NO2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(37(39)40-6-3)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h4-36H2,1-3H3
InChIKeyYAFSMOPBSTZRAQ-UHFFFAOYSA-N
XLogP13.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.01
LogP ≤ 513.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl N,N-didodecylcarbamate
CID 70629624
ethyl N-[6-[ethoxycarbonyl(octyl)amino]hexyl]-N-octylcarbamate
CID 23053337
ethyl N-heptyl-N-(3-hydroxypropyl)carbamate
CID 64593193
ethyl N,N-didodecylcarbamate;hexa-2,4-diyne-1,6-diol
CID 163902073
octyl N,N-di(undecyl)carbamate
CID 168918683
octyl N,N-di(nonyl)carbamate
CID 168918776
propyl N,N-diheptylcarbamate
CID 168918832
chloromethyl N,N-di(pentadecyl)carbamate
CID 177225188
benzene-1,3-diol;ethyl N,N-didecylcarbamate
CID 70629401
benzene-1,3-diol;ethyl N,N-di(tridecyl)carbamate
CID 70629730
ethyl N-(formamidomethyl)-N-hexylcarbamate
CID 54056143
ethyl N-methyl-N-octylcarbamate
CID 15790108

Frequently Asked Questions

What is the IUPAC name of ethyl N,N-di(heptadecyl)carbamate?
The IUPAC name of ethyl N,N-di(heptadecyl)carbamate (CID 70629745) is ethyl N,N-di(heptadecyl)carbamate.
What is the SMILES notation for ethyl N,N-di(heptadecyl)carbamate?
The canonical SMILES for ethyl N,N-di(heptadecyl)carbamate is CCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCC)C(=O)OCC.
What is the InChIKey of ethyl N,N-di(heptadecyl)carbamate?
The InChIKey is YAFSMOPBSTZRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H75NO2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(37(39)40-6-3)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h4-36H2,1-3H3.
What are the key properties of ethyl N,N-di(heptadecyl)carbamate?
ethyl N,N-di(heptadecyl)carbamate has a molecular weight of 566.01 g/mol, XLogP of 13.19, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N,N-di(heptadecyl)carbamate is sourced from PubChem (CID 70629745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).