[2-methyl-2-[7-(1,3-thiazol-3-ium-3-yl)heptoxymethyl]butyl] N-methyl-N-octadecylcarbamate

C36H69N2O3S+ — CID 19385553

IUPAC[2-methyl-2-[7-(1,3-thiazol-3-ium-3-yl)heptoxymethyl]butyl] N-methyl-N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCN(C)C(=O)OCC(C)(CC)COCCCCCCC[n+]1ccsc1
InChIInChI=1S/C36H69N2O3S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-27-37(4)35(39)41-33-36(3,6-2)32-40-30-26-23-20-22-25-28-38-29-31-42-34-38/h29,31,34H,5-28,30,32-33H2,1-4H3/q+1
InChIKeyYTIJPTGBOSVDRD-UHFFFAOYSA-N
MW610.03 g/mol
LogP10.75
Rot. Bonds30

About [2-methyl-2-[7-(1,3-thiazol-3-ium-3-yl)heptoxymethyl]butyl] N-methyl-N-octadecylcarbamate

[2-methyl-2-[7-(1,3-thiazol-3-ium-3-yl)heptoxymethyl]butyl] N-methyl-N-octadecylcarbamate (PubChem CID 19385553) has the molecular formula C36H69N2O3S+ and a molecular weight of 610.03 g/mol. Its IUPAC name is [2-methyl-2-[7-(1,3-thiazol-3-ium-3-yl)heptoxymethyl]butyl] N-methyl-N-octadecylcarbamate.

Molecular Properties

Compound Name[2-methyl-2-[7-(1,3-thiazol-3-ium-3-yl)heptoxymethyl]butyl] N-methyl-N-octadecylcarbamate
PubChem CID19385553
Molecular FormulaC36H69N2O3S+
Molecular Weight610.03 g/mol
Exact Mass609.50
IUPAC Name[2-methyl-2-[7-(1,3-thiazol-3-ium-3-yl)heptoxymethyl]butyl] N-methyl-N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCN(C)C(=O)OCC(C)(CC)COCCCCCCC[n+]1ccsc1
InChIInChI=1S/C36H69N2O3S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-27-37(4)35(39)41-33-36(3,6-2)32-40-30-26-23-20-22-25-28-38-29-31-42-34-38/h29,31,34H,5-28,30,32-33H2,1-4H3/q+1
InChIKeyYTIJPTGBOSVDRD-UHFFFAOYSA-N
XLogP10.75
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.03
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [2-methyl-2-[7-(1,3-thiazol-3-ium-3-yl)heptoxymethyl]butyl] 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
undecyl N-methyl-N-pentylcarbamate
CID 54297307
3-[6-(2-ethoxy-3-hexadecoxypropoxy)hexyl]-1,3-thiazol-3-ium
CID 70484290
ethyl N-methyl-N-octylcarbamate
CID 15790108
4-(1,3-thiazol-3-ium-3-yl)butyl 4-hexoxy-3,5-dimethoxybenzoate
CID 10027153
2-[6-(1,3-thiazol-3-ium-3-yl)hexanoyloxymethyl]prop-2-enyl hexadecanoate bromide
CID 67936937
[(3R,5S)-5-(octadecoxymethyl)oxolan-3-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate
CID 54133395
[3-[7-(5-amino-1,2,4-triazol-1-yl)heptoxy]-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate
CID 70388860
[2-methoxy-2-methyl-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propyl] N-methyl-N-octadecylcarbamate chloride
CID 15230848
3-[5-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]pentyl]-1,3-thiazol-3-ium
CID 19983307
3-[7-[[(2R,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methoxy]heptyl]-1,3-thiazol-3-ium
CID 88528061
3-[7-[[(2S,4R)-4-hexadecyloxolan-2-yl]methoxy]heptyl]-1,3-thiazol-3-ium
CID 54059373

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-[7-(1,3-thiazol-3-ium-3-yl)heptoxymethyl]butyl] N-methyl-N-octadecylcarbamate?
The IUPAC name of [2-methyl-2-[7-(1,3-thiazol-3-ium-3-yl)heptoxymethyl]butyl] N-methyl-N-octadecylcarbamate (CID 19385553) is [2-methyl-2-[7-(1,3-thiazol-3-ium-3-yl)heptoxymethyl]butyl] N-methyl-N-octadecylcarbamate.
What is the SMILES notation for [2-methyl-2-[7-(1,3-thiazol-3-ium-3-yl)heptoxymethyl]butyl] N-methyl-N-octadecylcarbamate?
The canonical SMILES for [2-methyl-2-[7-(1,3-thiazol-3-ium-3-yl)heptoxymethyl]butyl] N-methyl-N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCN(C)C(=O)OCC(C)(CC)COCCCCCCC[n+]1ccsc1.
What is the InChIKey of [2-methyl-2-[7-(1,3-thiazol-3-ium-3-yl)heptoxymethyl]butyl] N-methyl-N-octadecylcarbamate?
The InChIKey is YTIJPTGBOSVDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H69N2O3S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-27-37(4)35(39)41-33-36(3,6-2)32-40-30-26-23-20-22-25-28-38-29-31-42-34-38/h29,31,34H,5-28,30,32-33H2,1-4H3/q+1.
What are the key properties of [2-methyl-2-[7-(1,3-thiazol-3-ium-3-yl)heptoxymethyl]butyl] N-methyl-N-octadecylcarbamate?
[2-methyl-2-[7-(1,3-thiazol-3-ium-3-yl)heptoxymethyl]butyl] N-methyl-N-octadecylcarbamate has a molecular weight of 610.03 g/mol, XLogP of 10.75, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-[7-(1,3-thiazol-3-ium-3-yl)heptoxymethyl]butyl] N-methyl-N-octadecylcarbamate is sourced from PubChem (CID 19385553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).