(1S,5S)-1-methyl-4-propan-2-yl-4-aza-1-azoniabicyclo[3.2.1]octane

C10H21N2+ — CID 89458522

IUPAC(1S,5S)-1-methyl-4-propan-2-yl-4-aza-1-azoniabicyclo[3.2.1]octane
SMILESCC(C)N1CC[N@+]2(C)CC[C@H]1C2
InChIInChI=1S/C10H21N2/c1-9(2)11-5-7-12(3)6-4-10(11)8-12/h9-10H,4-8H2,1-3H3/q+1/t10-,12-/m0/s1
InChIKeyPHRCJSIWRSTWSM-JQWIXIFHSA-N
MW169.29 g/mol
LogP0.93
Rot. Bonds1

About (1S,5S)-1-methyl-4-propan-2-yl-4-aza-1-azoniabicyclo[3.2.1]octane

(1S,5S)-1-methyl-4-propan-2-yl-4-aza-1-azoniabicyclo[3.2.1]octane (PubChem CID 89458522) has the molecular formula C10H21N2+ and a molecular weight of 169.29 g/mol. Its IUPAC name is (1S,5S)-1-methyl-4-propan-2-yl-4-aza-1-azoniabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5S)-1-methyl-4-propan-2-yl-4-aza-1-azoniabicyclo[3.2.1]octane
PubChem CID89458522
Molecular FormulaC10H21N2+
Molecular Weight169.29 g/mol
Exact Mass169.17
IUPAC Name(1S,5S)-1-methyl-4-propan-2-yl-4-aza-1-azoniabicyclo[3.2.1]octane
SMILESCC(C)N1CC[N@+]2(C)CC[C@H]1C2
InChIInChI=1S/C10H21N2/c1-9(2)11-5-7-12(3)6-4-10(11)8-12/h9-10H,4-8H2,1-3H3/q+1/t10-,12-/m0/s1
InChIKeyPHRCJSIWRSTWSM-JQWIXIFHSA-N
XLogP0.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-1-methyl-4-propan-2-yl-4-aza-1-azoniabicyclo[3.2.1]octane?
The IUPAC name of (1S,5S)-1-methyl-4-propan-2-yl-4-aza-1-azoniabicyclo[3.2.1]octane (CID 89458522) is (1S,5S)-1-methyl-4-propan-2-yl-4-aza-1-azoniabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5S)-1-methyl-4-propan-2-yl-4-aza-1-azoniabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5S)-1-methyl-4-propan-2-yl-4-aza-1-azoniabicyclo[3.2.1]octane is CC(C)N1CC[N@+]2(C)CC[C@H]1C2.
What is the InChIKey of (1S,5S)-1-methyl-4-propan-2-yl-4-aza-1-azoniabicyclo[3.2.1]octane?
The InChIKey is PHRCJSIWRSTWSM-JQWIXIFHSA-N. The full InChI is InChI=1S/C10H21N2/c1-9(2)11-5-7-12(3)6-4-10(11)8-12/h9-10H,4-8H2,1-3H3/q+1/t10-,12-/m0/s1.
What are the key properties of (1S,5S)-1-methyl-4-propan-2-yl-4-aza-1-azoniabicyclo[3.2.1]octane?
(1S,5S)-1-methyl-4-propan-2-yl-4-aza-1-azoniabicyclo[3.2.1]octane has a molecular weight of 169.29 g/mol, XLogP of 0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1-methyl-4-propan-2-yl-4-aza-1-azoniabicyclo[3.2.1]octane is sourced from PubChem (CID 89458522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).