[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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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).