[3-(dimethylcarbamoyloxy)-2-pyridinyl]methyl-dimethyl-(2-propylpentanoyloxymethyl)azanium chloride

C20H34ClN3O4 — CID 17065341

IUPAC[3-(dimethylcarbamoyloxy)-2-pyridinyl]methyl-dimethyl-(2-propylpentanoyloxymethyl)azanium chloride
SMILESCCCC(CCC)C(=O)OC[N+](C)(C)Cc1ncccc1OC(=O)N(C)C.[Cl-]
InChIInChI=1S/C20H34N3O4.ClH/c1-7-10-16(11-8-2)19(24)26-15-23(5,6)14-17-18(12-9-13-21-17)27-20(25)22(3)4;/h9,12-13,16H,7-8,10-11,14-15H2,1-6H3;1H/q+1;/p-1
InChIKeyHUOYTKMUXVYFTP-UHFFFAOYSA-M
MW415.96 g/mol
LogP0.44
Rot. Bonds10

About [3-(dimethylcarbamoyloxy)-2-pyridinyl]methyl-dimethyl-(2-propylpentanoyloxymethyl)azanium chloride

[3-(dimethylcarbamoyloxy)-2-pyridinyl]methyl-dimethyl-(2-propylpentanoyloxymethyl)azanium chloride (PubChem CID 17065341) has the molecular formula C20H34ClN3O4 and a molecular weight of 415.96 g/mol. Its IUPAC name is [3-(dimethylcarbamoyloxy)-2-pyridinyl]methyl-dimethyl-(2-propylpentanoyloxymethyl)azanium chloride.

Molecular Properties

Compound Name[3-(dimethylcarbamoyloxy)-2-pyridinyl]methyl-dimethyl-(2-propylpentanoyloxymethyl)azanium chloride
PubChem CID17065341
Molecular FormulaC20H34ClN3O4
Molecular Weight415.96 g/mol
Exact Mass415.22
IUPAC Name[3-(dimethylcarbamoyloxy)-2-pyridinyl]methyl-dimethyl-(2-propylpentanoyloxymethyl)azanium chloride
SMILESCCCC(CCC)C(=O)OC[N+](C)(C)Cc1ncccc1OC(=O)N(C)C.[Cl-]
InChIInChI=1S/C20H34N3O4.ClH/c1-7-10-16(11-8-2)19(24)26-15-23(5,6)14-17-18(12-9-13-21-17)27-20(25)22(3)4;/h9,12-13,16H,7-8,10-11,14-15H2,1-6H3;1H/q+1;/p-1
InChIKeyHUOYTKMUXVYFTP-UHFFFAOYSA-M
XLogP0.44
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.96
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[3-(dimethylcarbamoyloxy)-2-pyridinyl]methyl-dimethyl-[10-(trimethylazaniumyl)decyl]azanium
CID 165360156
[2-[[methyl(nonan-2-yl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate
CID 70432937
[2-[[hexyl(methyl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate
CID 3074951
[2-[(3-methyl-2-pyridinyl)methyl]phenyl] 2-propylpentanoate
CID 175512559
[2-[[cyclohexyl(methyl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate
CID 3074957
[2-[[9-[[3-(dimethylcarbamoyloxy)-2-pyridinyl]methyl-methylamino]nonyl-methylamino]methyl]-3-pyridinyl] N,N-dimethylcarbamate;perchloric acid
CID 88659974
[2-[[butyl(methyl)amino]methylideneamino]-3-pyridinyl] N,N-dimethylcarbamate
CID 67568014
pyridin-3-ylmethyl 2-propylpentanoate
CID 10243172
[2-[[1,8-dinitrooxyoctan-2-yl(methyl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate;[2-[[methyl(octan-2-yl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate
CID 88659983
quinolin-8-yl 2-ethylhexanoate
CID 163430049
dodecyl-[(3-ethoxy-2-pyridinyl)methyl]-dimethylazanium
CID 166637511
[1-[15-[5-(dimethylcarbamoyloxy)isoquinolin-1-yl]pentadecyl]isoquinolin-5-yl] N,N-dimethylcarbamate;dihydrobromide
CID 173406385

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylcarbamoyloxy)-2-pyridinyl]methyl-dimethyl-(2-propylpentanoyloxymethyl)azanium chloride?
The IUPAC name of [3-(dimethylcarbamoyloxy)-2-pyridinyl]methyl-dimethyl-(2-propylpentanoyloxymethyl)azanium chloride (CID 17065341) is [3-(dimethylcarbamoyloxy)-2-pyridinyl]methyl-dimethyl-(2-propylpentanoyloxymethyl)azanium chloride.
What is the SMILES notation for [3-(dimethylcarbamoyloxy)-2-pyridinyl]methyl-dimethyl-(2-propylpentanoyloxymethyl)azanium chloride?
The canonical SMILES for [3-(dimethylcarbamoyloxy)-2-pyridinyl]methyl-dimethyl-(2-propylpentanoyloxymethyl)azanium chloride is CCCC(CCC)C(=O)OC[N+](C)(C)Cc1ncccc1OC(=O)N(C)C.[Cl-].
What is the InChIKey of [3-(dimethylcarbamoyloxy)-2-pyridinyl]methyl-dimethyl-(2-propylpentanoyloxymethyl)azanium chloride?
The InChIKey is HUOYTKMUXVYFTP-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H34N3O4.ClH/c1-7-10-16(11-8-2)19(24)26-15-23(5,6)14-17-18(12-9-13-21-17)27-20(25)22(3)4;/h9,12-13,16H,7-8,10-11,14-15H2,1-6H3;1H/q+1;/p-1.
What are the key properties of [3-(dimethylcarbamoyloxy)-2-pyridinyl]methyl-dimethyl-(2-propylpentanoyloxymethyl)azanium chloride?
[3-(dimethylcarbamoyloxy)-2-pyridinyl]methyl-dimethyl-(2-propylpentanoyloxymethyl)azanium chloride has a molecular weight of 415.96 g/mol, XLogP of 0.44, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylcarbamoyloxy)-2-pyridinyl]methyl-dimethyl-(2-propylpentanoyloxymethyl)azanium chloride is sourced from PubChem (CID 17065341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).