[3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-[5-(4,5-dihydro-1,3-thiazol-3-ium-3-yl)pentyl]carbamate

C34H61N4O6S+ — CID 67869858

IUPAC[3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-[5-(4,5-dihydro-1,3-thiazol-3-ium-3-yl)pentyl]carbamate
SMILESCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)NCCCCC[N+]1=CSCC1)Oc1cc(C)on1
InChIInChI=1S/C34H60N4O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-35-33(39)41-27-31(43-32-26-30(2)44-37-32)28-42-34(40)36-22-19-17-20-23-38-24-25-45-29-38/h26,29,31H,3-25,27-28H2,1-2H3,(H-,35,36,39,40)/p+1
InChIKeyUIVIWCWVQMNXRG-UHFFFAOYSA-O
MW653.95 g/mol
LogP8.01
Rot. Bonds28

About [3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-[5-(4,5-dihydro-1,3-thiazol-3-ium-3-yl)pentyl]carbamate

[3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-[5-(4,5-dihydro-1,3-thiazol-3-ium-3-yl)pentyl]carbamate (PubChem CID 67869858) has the molecular formula C34H61N4O6S+ and a molecular weight of 653.95 g/mol. Its IUPAC name is [3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-[5-(4,5-dihydro-1,3-thiazol-3-ium-3-yl)pentyl]carbamate.

Molecular Properties

Compound Name[3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-[5-(4,5-dihydro-1,3-thiazol-3-ium-3-yl)pentyl]carbamate
PubChem CID67869858
Molecular FormulaC34H61N4O6S+
Molecular Weight653.95 g/mol
Exact Mass653.43
IUPAC Name[3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-[5-(4,5-dihydro-1,3-thiazol-3-ium-3-yl)pentyl]carbamate
SMILESCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)NCCCCC[N+]1=CSCC1)Oc1cc(C)on1
InChIInChI=1S/C34H60N4O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-35-33(39)41-27-31(43-32-26-30(2)44-37-32)28-42-34(40)36-22-19-17-20-23-38-24-25-45-29-38/h26,29,31H,3-25,27-28H2,1-2H3,(H-,35,36,39,40)/p+1
InChIKeyUIVIWCWVQMNXRG-UHFFFAOYSA-O
XLogP8.01
TPSA114.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.95
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-[5-(4,5-dihydro-1,3-thiazol-3-ium-3-yl)pentyl]carbamate?
The IUPAC name of [3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-[5-(4,5-dihydro-1,3-thiazol-3-ium-3-yl)pentyl]carbamate (CID 67869858) is [3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-[5-(4,5-dihydro-1,3-thiazol-3-ium-3-yl)pentyl]carbamate.
What is the SMILES notation for [3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-[5-(4,5-dihydro-1,3-thiazol-3-ium-3-yl)pentyl]carbamate?
The canonical SMILES for [3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-[5-(4,5-dihydro-1,3-thiazol-3-ium-3-yl)pentyl]carbamate is CCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)NCCCCC[N+]1=CSCC1)Oc1cc(C)on1.
What is the InChIKey of [3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-[5-(4,5-dihydro-1,3-thiazol-3-ium-3-yl)pentyl]carbamate?
The InChIKey is UIVIWCWVQMNXRG-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H60N4O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-35-33(39)41-27-31(43-32-26-30(2)44-37-32)28-42-34(40)36-22-19-17-20-23-38-24-25-45-29-38/h26,29,31H,3-25,27-28H2,1-2H3,(H-,35,36,39,40)/p+1.
What are the key properties of [3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-[5-(4,5-dihydro-1,3-thiazol-3-ium-3-yl)pentyl]carbamate?
[3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-[5-(4,5-dihydro-1,3-thiazol-3-ium-3-yl)pentyl]carbamate has a molecular weight of 653.95 g/mol, XLogP of 8.01, 28 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-[5-(4,5-dihydro-1,3-thiazol-3-ium-3-yl)pentyl]carbamate is sourced from PubChem (CID 67869858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).