2-octyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrobromide

C19H31BrN2 — CID 44522300

IUPAC2-octyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrobromide
SMILESBr.[H]N=c1c2c(n(CCCCCCCC)c3c1CCC3)CCC2
InChIInChI=1S/C19H30N2.BrH/c1-2-3-4-5-6-7-14-21-17-12-8-10-15(17)19(20)16-11-9-13-18(16)21;/h20H,2-14H2,1H3;1H
InChIKeyNZJVBZWWHMMTAL-UHFFFAOYSA-N
MW367.38 g/mol
LogP4.88
Rot. Bonds7

About 2-octyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrobromide

2-octyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrobromide (PubChem CID 44522300) has the molecular formula C19H31BrN2 and a molecular weight of 367.38 g/mol. Its IUPAC name is 2-octyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrobromide.

Molecular Properties

Compound Name2-octyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrobromide
PubChem CID44522300
Molecular FormulaC19H31BrN2
Molecular Weight367.38 g/mol
Exact Mass366.17
IUPAC Name2-octyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrobromide
SMILESBr.[H]N=c1c2c(n(CCCCCCCC)c3c1CCC3)CCC2
InChIInChI=1S/C19H30N2.BrH/c1-2-3-4-5-6-7-14-21-17-12-8-10-15(17)19(20)16-11-9-13-18(16)21;/h20H,2-14H2,1H3;1H
InChIKeyNZJVBZWWHMMTAL-UHFFFAOYSA-N
XLogP4.88
TPSA28.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-octyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrobromide?
The IUPAC name of 2-octyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrobromide (CID 44522300) is 2-octyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrobromide.
What is the SMILES notation for 2-octyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrobromide?
The canonical SMILES for 2-octyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrobromide is Br.[H]N=c1c2c(n(CCCCCCCC)c3c1CCC3)CCC2.
What is the InChIKey of 2-octyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrobromide?
The InChIKey is NZJVBZWWHMMTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2.BrH/c1-2-3-4-5-6-7-14-21-17-12-8-10-15(17)19(20)16-11-9-13-18(16)21;/h20H,2-14H2,1H3;1H.
What are the key properties of 2-octyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrobromide?
2-octyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrobromide has a molecular weight of 367.38 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrobromide is sourced from PubChem (CID 44522300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).