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

C17H27BrN2 — CID 6603435

IUPAC2-hexyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrobromide
SMILESBr.[H]N=c1c2c(n(CCCCCC)c3c1CCC3)CCC2
InChIInChI=1S/C17H26N2.BrH/c1-2-3-4-5-12-19-15-10-6-8-13(15)17(18)14-9-7-11-16(14)19;/h18H,2-12H2,1H3;1H
InChIKeyBYINZKWJJXQRPC-UHFFFAOYSA-N
MW339.32 g/mol
LogP4.10
Rot. Bonds5

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

2-hexyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrobromide (PubChem CID 6603435) has the molecular formula C17H27BrN2 and a molecular weight of 339.32 g/mol. Its IUPAC name is 2-hexyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrobromide.

Molecular Properties

Compound Name2-hexyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrobromide
PubChem CID6603435
Molecular FormulaC17H27BrN2
Molecular Weight339.32 g/mol
Exact Mass338.14
IUPAC Name2-hexyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrobromide
SMILESBr.[H]N=c1c2c(n(CCCCCC)c3c1CCC3)CCC2
InChIInChI=1S/C17H26N2.BrH/c1-2-3-4-5-12-19-15-10-6-8-13(15)17(18)14-9-7-11-16(14)19;/h18H,2-12H2,1H3;1H
InChIKeyBYINZKWJJXQRPC-UHFFFAOYSA-N
XLogP4.10
TPSA28.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 54.10
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-hexyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrobromide?
The IUPAC name of 2-hexyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrobromide (CID 6603435) is 2-hexyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrobromide.
What is the SMILES notation for 2-hexyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrobromide?
The canonical SMILES for 2-hexyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrobromide is Br.[H]N=c1c2c(n(CCCCCC)c3c1CCC3)CCC2.
What is the InChIKey of 2-hexyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrobromide?
The InChIKey is BYINZKWJJXQRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2.BrH/c1-2-3-4-5-12-19-15-10-6-8-13(15)17(18)14-9-7-11-16(14)19;/h18H,2-12H2,1H3;1H.
What are the key properties of 2-hexyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrobromide?
2-hexyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrobromide has a molecular weight of 339.32 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrobromide is sourced from PubChem (CID 6603435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).