2-[2-(pentadecylcarbamoyloxy)ethylsulfanyl]ethyl N-[1-(1-ethylpyridin-1-ium-2-yl)heptadecyl]carbamate iodide

C45H84IN3O4S — CID 70366869

IUPAC2-[2-(pentadecylcarbamoyloxy)ethylsulfanyl]ethyl N-[1-(1-ethylpyridin-1-ium-2-yl)heptadecyl]carbamate iodide
SMILESCCCCCCCCCCCCCCCCC(NC(=O)OCCSCCOC(=O)NCCCCCCCCCCCCCCC)c1cccc[n+]1CC.[I-]
InChIInChI=1S/C45H83N3O4S.HI/c1-4-7-9-11-13-15-17-19-20-22-24-26-28-30-34-42(43-35-31-33-37-48(43)6-3)47-45(50)52-39-41-53-40-38-51-44(49)46-36-32-29-27-25-23-21-18-16-14-12-10-8-5-2;/h31,33,35,37,42H,4-30,32,34,36,38-41H2,1-3H3,(H-,46,47,49,50);1H
InChIKeyPTPKETUPUQKPOS-UHFFFAOYSA-N
MW890.15 g/mol
LogP10.19
Rot. Bonds38

About 2-[2-(pentadecylcarbamoyloxy)ethylsulfanyl]ethyl N-[1-(1-ethylpyridin-1-ium-2-yl)heptadecyl]carbamate iodide

2-[2-(pentadecylcarbamoyloxy)ethylsulfanyl]ethyl N-[1-(1-ethylpyridin-1-ium-2-yl)heptadecyl]carbamate iodide (PubChem CID 70366869) has the molecular formula C45H84IN3O4S and a molecular weight of 890.15 g/mol. Its IUPAC name is 2-[2-(pentadecylcarbamoyloxy)ethylsulfanyl]ethyl N-[1-(1-ethylpyridin-1-ium-2-yl)heptadecyl]carbamate iodide.

Molecular Properties

Compound Name2-[2-(pentadecylcarbamoyloxy)ethylsulfanyl]ethyl N-[1-(1-ethylpyridin-1-ium-2-yl)heptadecyl]carbamate iodide
PubChem CID70366869
Molecular FormulaC45H84IN3O4S
Molecular Weight890.15 g/mol
Exact Mass889.52
IUPAC Name2-[2-(pentadecylcarbamoyloxy)ethylsulfanyl]ethyl N-[1-(1-ethylpyridin-1-ium-2-yl)heptadecyl]carbamate iodide
SMILESCCCCCCCCCCCCCCCCC(NC(=O)OCCSCCOC(=O)NCCCCCCCCCCCCCCC)c1cccc[n+]1CC.[I-]
InChIInChI=1S/C45H83N3O4S.HI/c1-4-7-9-11-13-15-17-19-20-22-24-26-28-30-34-42(43-35-31-33-37-48(43)6-3)47-45(50)52-39-41-53-40-38-51-44(49)46-36-32-29-27-25-23-21-18-16-14-12-10-8-5-2;/h31,33,35,37,42H,4-30,32,34,36,38-41H2,1-3H3,(H-,46,47,49,50);1H
InChIKeyPTPKETUPUQKPOS-UHFFFAOYSA-N
XLogP10.19
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.15
LogP ≤ 510.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(heptadecylcarbamoyloxy)ethylsulfanyl]ethyl N-(2,2-dimethylpropanoyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate
CID 15724572
[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-[1-(1-ethylpyridin-1-ium-2-yl)-2-oxopropyl]carbamate chloride
CID 21245911
2-(2-hydroxyethylsulfanyl)ethyl N-pentadecylcarbamate
CID 15724510
[2,5-dimethyl-5-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)acetate chloride
CID 70390426
azane;octyl N-octylcarbamate
CID 175531380
decyl N-(4-phenylbutyl)carbamate
CID 101211373
undecyl N-octylcarbamate
CID 168918698
propyl N-octylcarbamate
CID 18951449
propyl N-nonylcarbamate
CID 91709550
hexyl N-tetradecylcarbamate
CID 91739120
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
2-fluoroethyl N-hexylcarbamate
CID 87287131

Frequently Asked Questions

What is the IUPAC name of 2-[2-(pentadecylcarbamoyloxy)ethylsulfanyl]ethyl N-[1-(1-ethylpyridin-1-ium-2-yl)heptadecyl]carbamate iodide?
The IUPAC name of 2-[2-(pentadecylcarbamoyloxy)ethylsulfanyl]ethyl N-[1-(1-ethylpyridin-1-ium-2-yl)heptadecyl]carbamate iodide (CID 70366869) is 2-[2-(pentadecylcarbamoyloxy)ethylsulfanyl]ethyl N-[1-(1-ethylpyridin-1-ium-2-yl)heptadecyl]carbamate iodide.
What is the SMILES notation for 2-[2-(pentadecylcarbamoyloxy)ethylsulfanyl]ethyl N-[1-(1-ethylpyridin-1-ium-2-yl)heptadecyl]carbamate iodide?
The canonical SMILES for 2-[2-(pentadecylcarbamoyloxy)ethylsulfanyl]ethyl N-[1-(1-ethylpyridin-1-ium-2-yl)heptadecyl]carbamate iodide is CCCCCCCCCCCCCCCCC(NC(=O)OCCSCCOC(=O)NCCCCCCCCCCCCCCC)c1cccc[n+]1CC.[I-].
What is the InChIKey of 2-[2-(pentadecylcarbamoyloxy)ethylsulfanyl]ethyl N-[1-(1-ethylpyridin-1-ium-2-yl)heptadecyl]carbamate iodide?
The InChIKey is PTPKETUPUQKPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H83N3O4S.HI/c1-4-7-9-11-13-15-17-19-20-22-24-26-28-30-34-42(43-35-31-33-37-48(43)6-3)47-45(50)52-39-41-53-40-38-51-44(49)46-36-32-29-27-25-23-21-18-16-14-12-10-8-5-2;/h31,33,35,37,42H,4-30,32,34,36,38-41H2,1-3H3,(H-,46,47,49,50);1H.
What are the key properties of 2-[2-(pentadecylcarbamoyloxy)ethylsulfanyl]ethyl N-[1-(1-ethylpyridin-1-ium-2-yl)heptadecyl]carbamate iodide?
2-[2-(pentadecylcarbamoyloxy)ethylsulfanyl]ethyl N-[1-(1-ethylpyridin-1-ium-2-yl)heptadecyl]carbamate iodide has a molecular weight of 890.15 g/mol, XLogP of 10.19, 38 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(pentadecylcarbamoyloxy)ethylsulfanyl]ethyl N-[1-(1-ethylpyridin-1-ium-2-yl)heptadecyl]carbamate iodide is sourced from PubChem (CID 70366869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).