[2-(dimethylcarbamoyloxy)-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium

C17H31N3O2+2 — CID 135121841

IUPAC[2-(dimethylcarbamoyloxy)-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium
SMILESCN(C)C(=O)Oc1c(C[N+](C)(C)C)cccc1C[N+](C)(C)C
InChIInChI=1S/C17H31N3O2/c1-18(2)17(21)22-16-14(12-19(3,4)5)10-9-11-15(16)13-20(6,7)8/h9-11H,12-13H2,1-8H3/q+2
InChIKeyJCEMUFRMNKDEHN-UHFFFAOYSA-N
MW309.45 g/mol
LogP2.16
Rot. Bonds5

About [2-(dimethylcarbamoyloxy)-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium

[2-(dimethylcarbamoyloxy)-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium (PubChem CID 135121841) has the molecular formula C17H31N3O2+2 and a molecular weight of 309.45 g/mol. Its IUPAC name is [2-(dimethylcarbamoyloxy)-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium.

Molecular Properties

Compound Name[2-(dimethylcarbamoyloxy)-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium
PubChem CID135121841
Molecular FormulaC17H31N3O2+2
Molecular Weight309.45 g/mol
Exact Mass309.24
IUPAC Name[2-(dimethylcarbamoyloxy)-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium
SMILESCN(C)C(=O)Oc1c(C[N+](C)(C)C)cccc1C[N+](C)(C)C
InChIInChI=1S/C17H31N3O2/c1-18(2)17(21)22-16-14(12-19(3,4)5)10-9-11-15(16)13-20(6,7)8/h9-11H,12-13H2,1-8H3/q+2
InChIKeyJCEMUFRMNKDEHN-UHFFFAOYSA-N
XLogP2.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[2,6-bis(prop-2-enyl)phenyl] N,N-dimethylcarbamate
CID 518063
[2-(dimethylcarbamoyloxy)-3-propylphenyl] N,N-dimethylcarbamate
CID 24836204
[2-(dimethylcarbamoyloxy)-3-prop-2-enylphenyl] N,N-dimethylcarbamate
CID 24836202
[2-(dimethylcarbamoyloxy)phenyl]methyl-dimethyl-[8-(trimethylazaniumyl)octyl]azanium;bis(2-hydroxy-2-oxoacetate)
CID 88779584
[2-(dimethylcarbamoyloxy)-3-[1-[2-(dimethylcarbamoyloxy)-3-(trimethylazaniumyl)phenyl]ethyl]phenyl]-trimethylazanium diiodide
CID 24833286
[4-(dimethylcarbamoyloxy)-2,3-dimethoxynaphthalen-1-yl] N,N-dimethylcarbamate
CID 14302870
(2-amino-6-methylphenyl) N,N-dimethylcarbamate
CID 131207405
[3-(dimethylcarbamoyloxy)phenyl]-diethyl-methylazanium
CID 22622
(2,6-diethylphenyl) acetate
CID 23273842
[2-(2-methoxyacetyl)phenyl]methyl-trimethylazanium
CID 166437228
[2-(2,2-dimethylpropanoyl)phenyl]methyl-trimethylazanium
CID 102198520
[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]phenyl] N,N-dimethylcarbamate
CID 50907049

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylcarbamoyloxy)-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium?
The IUPAC name of [2-(dimethylcarbamoyloxy)-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium (CID 135121841) is [2-(dimethylcarbamoyloxy)-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium.
What is the SMILES notation for [2-(dimethylcarbamoyloxy)-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium?
The canonical SMILES for [2-(dimethylcarbamoyloxy)-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium is CN(C)C(=O)Oc1c(C[N+](C)(C)C)cccc1C[N+](C)(C)C.
What is the InChIKey of [2-(dimethylcarbamoyloxy)-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium?
The InChIKey is JCEMUFRMNKDEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O2/c1-18(2)17(21)22-16-14(12-19(3,4)5)10-9-11-15(16)13-20(6,7)8/h9-11H,12-13H2,1-8H3/q+2.
What are the key properties of [2-(dimethylcarbamoyloxy)-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium?
[2-(dimethylcarbamoyloxy)-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium has a molecular weight of 309.45 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylcarbamoyloxy)-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium is sourced from PubChem (CID 135121841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).