(1,3-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-yl) 4-chlorobenzoate

C17H23ClN2O2+2 — CID 15127950

IUPAC(1,3-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-yl) 4-chlorobenzoate
SMILESC[N+]12CC3C[N+](C)(CC(C1)C3OC(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C17H23ClN2O2/c1-19-7-13-9-20(2,11-19)10-14(8-19)16(13)22-17(21)12-3-5-15(18)6-4-12/h3-6,13-14,16H,7-11H2,1-2H3/q+2
InChIKeyJAHIFWRQINDXJO-UHFFFAOYSA-N
MW322.84 g/mol
LogP1.99
Rot. Bonds2

About (1,3-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-yl) 4-chlorobenzoate

(1,3-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-yl) 4-chlorobenzoate (PubChem CID 15127950) has the molecular formula C17H23ClN2O2+2 and a molecular weight of 322.84 g/mol. Its IUPAC name is (1,3-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-yl) 4-chlorobenzoate.

Molecular Properties

Compound Name(1,3-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-yl) 4-chlorobenzoate
PubChem CID15127950
Molecular FormulaC17H23ClN2O2+2
Molecular Weight322.84 g/mol
Exact Mass322.14
IUPAC Name(1,3-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-yl) 4-chlorobenzoate
SMILESC[N+]12CC3C[N+](C)(CC(C1)C3OC(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C17H23ClN2O2/c1-19-7-13-9-20(2,11-19)10-14(8-19)16(13)22-17(21)12-3-5-15(18)6-4-12/h3-6,13-14,16H,7-11H2,1-2H3/q+2
InChIKeyJAHIFWRQINDXJO-UHFFFAOYSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 51.99
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 (1,3-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-yl) 4-chlorobenzoate?
The IUPAC name of (1,3-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-yl) 4-chlorobenzoate (CID 15127950) is (1,3-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-yl) 4-chlorobenzoate.
What is the SMILES notation for (1,3-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-yl) 4-chlorobenzoate?
The canonical SMILES for (1,3-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-yl) 4-chlorobenzoate is C[N+]12CC3C[N+](C)(CC(C1)C3OC(=O)c1ccc(Cl)cc1)C2.
What is the InChIKey of (1,3-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-yl) 4-chlorobenzoate?
The InChIKey is JAHIFWRQINDXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O2/c1-19-7-13-9-20(2,11-19)10-14(8-19)16(13)22-17(21)12-3-5-15(18)6-4-12/h3-6,13-14,16H,7-11H2,1-2H3/q+2.
What are the key properties of (1,3-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-yl) 4-chlorobenzoate?
(1,3-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-yl) 4-chlorobenzoate has a molecular weight of 322.84 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-yl) 4-chlorobenzoate is sourced from PubChem (CID 15127950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).