2-ethyl-2-methyl-7-azoniabicyclo[2.2.1]heptane-7,7-diamine

C9H20N3+ — CID 163645287

IUPAC2-ethyl-2-methyl-7-azoniabicyclo[2.2.1]heptane-7,7-diamine
SMILESCCC1(C)CC2CCC1[N+]2(N)N
InChIInChI=1S/C9H20N3/c1-3-9(2)6-7-4-5-8(9)12(7,10)11/h7-8H,3-6,10-11H2,1-2H3/q+1
InChIKeyFSPUQTOHYHQSLO-UHFFFAOYSA-N
MW170.28 g/mol
LogP0.90
Rot. Bonds1

About 2-ethyl-2-methyl-7-azoniabicyclo[2.2.1]heptane-7,7-diamine

2-ethyl-2-methyl-7-azoniabicyclo[2.2.1]heptane-7,7-diamine (PubChem CID 163645287) has the molecular formula C9H20N3+ and a molecular weight of 170.28 g/mol. Its IUPAC name is 2-ethyl-2-methyl-7-azoniabicyclo[2.2.1]heptane-7,7-diamine.

Molecular Properties

Compound Name2-ethyl-2-methyl-7-azoniabicyclo[2.2.1]heptane-7,7-diamine
PubChem CID163645287
Molecular FormulaC9H20N3+
Molecular Weight170.28 g/mol
Exact Mass170.17
IUPAC Name2-ethyl-2-methyl-7-azoniabicyclo[2.2.1]heptane-7,7-diamine
SMILESCCC1(C)CC2CCC1[N+]2(N)N
InChIInChI=1S/C9H20N3/c1-3-9(2)6-7-4-5-8(9)12(7,10)11/h7-8H,3-6,10-11H2,1-2H3/q+1
InChIKeyFSPUQTOHYHQSLO-UHFFFAOYSA-N
XLogP0.90
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-methyl-7-azoniabicyclo[2.2.1]heptane-7,7-diamine?
The IUPAC name of 2-ethyl-2-methyl-7-azoniabicyclo[2.2.1]heptane-7,7-diamine (CID 163645287) is 2-ethyl-2-methyl-7-azoniabicyclo[2.2.1]heptane-7,7-diamine.
What is the SMILES notation for 2-ethyl-2-methyl-7-azoniabicyclo[2.2.1]heptane-7,7-diamine?
The canonical SMILES for 2-ethyl-2-methyl-7-azoniabicyclo[2.2.1]heptane-7,7-diamine is CCC1(C)CC2CCC1[N+]2(N)N.
What is the InChIKey of 2-ethyl-2-methyl-7-azoniabicyclo[2.2.1]heptane-7,7-diamine?
The InChIKey is FSPUQTOHYHQSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N3/c1-3-9(2)6-7-4-5-8(9)12(7,10)11/h7-8H,3-6,10-11H2,1-2H3/q+1.
What are the key properties of 2-ethyl-2-methyl-7-azoniabicyclo[2.2.1]heptane-7,7-diamine?
2-ethyl-2-methyl-7-azoniabicyclo[2.2.1]heptane-7,7-diamine has a molecular weight of 170.28 g/mol, XLogP of 0.90, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-methyl-7-azoniabicyclo[2.2.1]heptane-7,7-diamine is sourced from PubChem (CID 163645287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).