2-propyl-2-azoniatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-amine

C14H21N2+ — CID 3365842

IUPAC2-propyl-2-azoniatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-amine
SMILESCCC[n+]1c2c(c(N)c3c1CCC3)CCC2
InChIInChI=1S/C14H20N2/c1-2-9-16-12-7-3-5-10(12)14(15)11-6-4-8-13(11)16/h15H,2-9H2,1H3/p+1
InChIKeyAWNLVKPHFGNVQD-UHFFFAOYSA-O
MW217.34 g/mol
LogP1.94
Rot. Bonds2

About 2-propyl-2-azoniatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-amine

2-propyl-2-azoniatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-amine (PubChem CID 3365842) has the molecular formula C14H21N2+ and a molecular weight of 217.34 g/mol. Its IUPAC name is 2-propyl-2-azoniatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-amine.

Molecular Properties

Compound Name2-propyl-2-azoniatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-amine
PubChem CID3365842
Molecular FormulaC14H21N2+
Molecular Weight217.34 g/mol
Exact Mass217.17
IUPAC Name2-propyl-2-azoniatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-amine
SMILESCCC[n+]1c2c(c(N)c3c1CCC3)CCC2
InChIInChI=1S/C14H20N2/c1-2-9-16-12-7-3-5-10(12)14(15)11-6-4-8-13(11)16/h15H,2-9H2,1H3/p+1
InChIKeyAWNLVKPHFGNVQD-UHFFFAOYSA-O
XLogP1.94
TPSA29.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propyl-2-azoniatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-amine?
The IUPAC name of 2-propyl-2-azoniatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-amine (CID 3365842) is 2-propyl-2-azoniatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-amine.
What is the SMILES notation for 2-propyl-2-azoniatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-amine?
The canonical SMILES for 2-propyl-2-azoniatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-amine is CCC[n+]1c2c(c(N)c3c1CCC3)CCC2.
What is the InChIKey of 2-propyl-2-azoniatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-amine?
The InChIKey is AWNLVKPHFGNVQD-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20N2/c1-2-9-16-12-7-3-5-10(12)14(15)11-6-4-8-13(11)16/h15H,2-9H2,1H3/p+1.
What are the key properties of 2-propyl-2-azoniatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-amine?
2-propyl-2-azoniatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-amine has a molecular weight of 217.34 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-2-azoniatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-amine is sourced from PubChem (CID 3365842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).