2-(2-chlorophenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one

C20H29ClN2O+2 — CID 7718579

IUPAC2-(2-chlorophenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
SMILESCCCC12C[NH+]3CC(CCC)(C[NH+](C1)C3c1ccccc1Cl)C2=O
InChIInChI=1S/C20H27ClN2O/c1-3-9-19-11-22-13-20(10-4-2,18(19)24)14-23(12-19)17(22)15-7-5-6-8-16(15)21/h5-8,17H,3-4,9-14H2,1-2H3/p+2
InChIKeyDICBLSUPHGIOHD-UHFFFAOYSA-P
MW348.92 g/mol
LogP1.29
Rot. Bonds5

About 2-(2-chlorophenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one

2-(2-chlorophenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one (PubChem CID 7718579) has the molecular formula C20H29ClN2O+2 and a molecular weight of 348.92 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
PubChem CID7718579
Molecular FormulaC20H29ClN2O+2
Molecular Weight348.92 g/mol
Exact Mass348.20
IUPAC Name2-(2-chlorophenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
SMILESCCCC12C[NH+]3CC(CCC)(C[NH+](C1)C3c1ccccc1Cl)C2=O
InChIInChI=1S/C20H27ClN2O/c1-3-9-19-11-22-13-20(10-4-2,18(19)24)14-23(12-19)17(22)15-7-5-6-8-16(15)21/h5-8,17H,3-4,9-14H2,1-2H3/p+2
InChIKeyDICBLSUPHGIOHD-UHFFFAOYSA-P
XLogP1.29
TPSA25.95 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.92
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
The IUPAC name of 2-(2-chlorophenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one (CID 7718579) is 2-(2-chlorophenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one.
What is the SMILES notation for 2-(2-chlorophenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
The canonical SMILES for 2-(2-chlorophenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one is CCCC12C[NH+]3CC(CCC)(C[NH+](C1)C3c1ccccc1Cl)C2=O.
What is the InChIKey of 2-(2-chlorophenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
The InChIKey is DICBLSUPHGIOHD-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H27ClN2O/c1-3-9-19-11-22-13-20(10-4-2,18(19)24)14-23(12-19)17(22)15-7-5-6-8-16(15)21/h5-8,17H,3-4,9-14H2,1-2H3/p+2.
What are the key properties of 2-(2-chlorophenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
2-(2-chlorophenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one has a molecular weight of 348.92 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one is sourced from PubChem (CID 7718579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).