[3-[7-(5-amino-1,2,4-triazol-1-yl)heptoxy]-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate

C34H67N5O4 — CID 70388860

IUPAC[3-[7-(5-amino-1,2,4-triazol-1-yl)heptoxy]-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCN(C)C(=O)OCC(C)(COCCCCCCCn1ncnc1N)OC
InChIInChI=1S/C34H67N5O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-26-38(3)33(40)43-30-34(2,41-4)29-42-28-25-22-19-21-24-27-39-32(35)36-31-37-39/h31H,5-30H2,1-4H3,(H2,35,36,37)
InChIKeyOAAFBVQYRIGWQL-UHFFFAOYSA-N
MW609.94 g/mol
LogP8.56
Rot. Bonds30

About [3-[7-(5-amino-1,2,4-triazol-1-yl)heptoxy]-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate

[3-[7-(5-amino-1,2,4-triazol-1-yl)heptoxy]-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate (PubChem CID 70388860) has the molecular formula C34H67N5O4 and a molecular weight of 609.94 g/mol. Its IUPAC name is [3-[7-(5-amino-1,2,4-triazol-1-yl)heptoxy]-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate.

Molecular Properties

Compound Name[3-[7-(5-amino-1,2,4-triazol-1-yl)heptoxy]-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate
PubChem CID70388860
Molecular FormulaC34H67N5O4
Molecular Weight609.94 g/mol
Exact Mass609.52
IUPAC Name[3-[7-(5-amino-1,2,4-triazol-1-yl)heptoxy]-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCN(C)C(=O)OCC(C)(COCCCCCCCn1ncnc1N)OC
InChIInChI=1S/C34H67N5O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-26-38(3)33(40)43-30-34(2,41-4)29-42-28-25-22-19-21-24-27-39-32(35)36-31-37-39/h31H,5-30H2,1-4H3,(H2,35,36,37)
InChIKeyOAAFBVQYRIGWQL-UHFFFAOYSA-N
XLogP8.56
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.94
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-[7-(5-amino-1,2,4-triazol-1-yl)heptoxy]-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate with MolForge

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Related Compounds

[2-methoxy-2-methyl-3-[4-(2H-1,3-thiazol-3-yl)butoxy]propyl] N-methyl-N-octadecylcarbamate
CID 57026638
[3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methoxy]-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate
CID 19385556
[3-[2-bromoethoxy(hydroxy)phosphoryl]oxy-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate
CID 54398271
[3-(2-imidazol-1-ylethylsulfonylamino)-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate
CID 15230854
[2-methoxy-2-methyl-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propyl] N-methyl-N-octadecylcarbamate chloride
CID 15230848
undecyl N-methyl-N-pentylcarbamate
CID 54297307
methyl N-hexyl-N-methylcarbamate
CID 14923771
[2-methyl-2-[7-(1,3-thiazol-3-ium-3-yl)heptoxymethyl]butyl] N-methyl-N-octadecylcarbamate
CID 19385553
ethyl N-methyl-N-octylcarbamate
CID 15790108
pentyl N-methyl-N-propylcarbamate
CID 58662040
2-(propylideneamino)oxyethyl N-heptyl-N-methylcarbamate
CID 130304741
ethyl N-[6-[ethoxycarbonyl(methyl)amino]hexyl]-N-methylcarbamate
CID 87185486

Frequently Asked Questions

What is the IUPAC name of [3-[7-(5-amino-1,2,4-triazol-1-yl)heptoxy]-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate?
The IUPAC name of [3-[7-(5-amino-1,2,4-triazol-1-yl)heptoxy]-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate (CID 70388860) is [3-[7-(5-amino-1,2,4-triazol-1-yl)heptoxy]-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate.
What is the SMILES notation for [3-[7-(5-amino-1,2,4-triazol-1-yl)heptoxy]-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate?
The canonical SMILES for [3-[7-(5-amino-1,2,4-triazol-1-yl)heptoxy]-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCN(C)C(=O)OCC(C)(COCCCCCCCn1ncnc1N)OC.
What is the InChIKey of [3-[7-(5-amino-1,2,4-triazol-1-yl)heptoxy]-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate?
The InChIKey is OAAFBVQYRIGWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H67N5O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-26-38(3)33(40)43-30-34(2,41-4)29-42-28-25-22-19-21-24-27-39-32(35)36-31-37-39/h31H,5-30H2,1-4H3,(H2,35,36,37).
What are the key properties of [3-[7-(5-amino-1,2,4-triazol-1-yl)heptoxy]-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate?
[3-[7-(5-amino-1,2,4-triazol-1-yl)heptoxy]-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate has a molecular weight of 609.94 g/mol, XLogP of 8.56, 30 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[7-(5-amino-1,2,4-triazol-1-yl)heptoxy]-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate is sourced from PubChem (CID 70388860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).