[5-methyl-6-(tetradecylcarbamoyloxy)hexyl] N-tetradecylcarbamate

C37H74N2O4 — CID 58283700

IUPAC[5-methyl-6-(tetradecylcarbamoyloxy)hexyl] N-tetradecylcarbamate
SMILESCCCCCCCCCCCCCCNC(=O)OCCCCC(C)COC(=O)NCCCCCCCCCCCCCC
InChIInChI=1S/C37H74N2O4/c1-4-6-8-10-12-14-16-18-20-22-24-27-31-38-36(40)42-33-29-26-30-35(3)34-43-37(41)39-32-28-25-23-21-19-17-15-13-11-9-7-5-2/h35H,4-34H2,1-3H3,(H,38,40)(H,39,41)
InChIKeyBDALIAKPAJWIRZ-UHFFFAOYSA-N
MW611.01 g/mol
LogP11.65
Rot. Bonds33

About [5-methyl-6-(tetradecylcarbamoyloxy)hexyl] N-tetradecylcarbamate

[5-methyl-6-(tetradecylcarbamoyloxy)hexyl] N-tetradecylcarbamate (PubChem CID 58283700) has the molecular formula C37H74N2O4 and a molecular weight of 611.01 g/mol. Its IUPAC name is [5-methyl-6-(tetradecylcarbamoyloxy)hexyl] N-tetradecylcarbamate.

Molecular Properties

Compound Name[5-methyl-6-(tetradecylcarbamoyloxy)hexyl] N-tetradecylcarbamate
PubChem CID58283700
Molecular FormulaC37H74N2O4
Molecular Weight611.01 g/mol
Exact Mass610.56
IUPAC Name[5-methyl-6-(tetradecylcarbamoyloxy)hexyl] N-tetradecylcarbamate
SMILESCCCCCCCCCCCCCCNC(=O)OCCCCC(C)COC(=O)NCCCCCCCCCCCCCC
InChIInChI=1S/C37H74N2O4/c1-4-6-8-10-12-14-16-18-20-22-24-27-31-38-36(40)42-33-29-26-30-35(3)34-43-37(41)39-32-28-25-23-21-19-17-15-13-11-9-7-5-2/h35H,4-34H2,1-3H3,(H,38,40)(H,39,41)
InChIKeyBDALIAKPAJWIRZ-UHFFFAOYSA-N
XLogP11.65
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.01
LogP ≤ 511.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

undecyl N-octylcarbamate
CID 168918698
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
azane;octyl N-octylcarbamate
CID 175531380
undecyl 6-(2-methylpropoxycarbonylamino)hexanoate
CID 91740915
propyl N-octylcarbamate
CID 18951449
propyl N-nonylcarbamate
CID 91709550
octadecyl N-propylcarbamate
CID 175015942
nonyl N-(4-hydroxy-6-methylheptyl)carbamate
CID 145330578
undecyl 4-(2-methylpropoxycarbonylamino)butanoate
CID 91718537
8-O-heptadecan-9-yl 1-O-[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]-2-methylpropyl] octanedioate
CID 177257183
2-(hexoxycarbonylamino)ethyl 2-methylpentanoate
CID 145312831

Frequently Asked Questions

What is the IUPAC name of [5-methyl-6-(tetradecylcarbamoyloxy)hexyl] N-tetradecylcarbamate?
The IUPAC name of [5-methyl-6-(tetradecylcarbamoyloxy)hexyl] N-tetradecylcarbamate (CID 58283700) is [5-methyl-6-(tetradecylcarbamoyloxy)hexyl] N-tetradecylcarbamate.
What is the SMILES notation for [5-methyl-6-(tetradecylcarbamoyloxy)hexyl] N-tetradecylcarbamate?
The canonical SMILES for [5-methyl-6-(tetradecylcarbamoyloxy)hexyl] N-tetradecylcarbamate is CCCCCCCCCCCCCCNC(=O)OCCCCC(C)COC(=O)NCCCCCCCCCCCCCC.
What is the InChIKey of [5-methyl-6-(tetradecylcarbamoyloxy)hexyl] N-tetradecylcarbamate?
The InChIKey is BDALIAKPAJWIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H74N2O4/c1-4-6-8-10-12-14-16-18-20-22-24-27-31-38-36(40)42-33-29-26-30-35(3)34-43-37(41)39-32-28-25-23-21-19-17-15-13-11-9-7-5-2/h35H,4-34H2,1-3H3,(H,38,40)(H,39,41).
What are the key properties of [5-methyl-6-(tetradecylcarbamoyloxy)hexyl] N-tetradecylcarbamate?
[5-methyl-6-(tetradecylcarbamoyloxy)hexyl] N-tetradecylcarbamate has a molecular weight of 611.01 g/mol, XLogP of 11.65, 33 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-6-(tetradecylcarbamoyloxy)hexyl] N-tetradecylcarbamate is sourced from PubChem (CID 58283700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).