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

C12H25N2+ — CID 89458348

IUPAC(1S,5R)-1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane
SMILESCC(C)N1CC[N@@+]2(C(C)C)CC[C@@H]1C2
InChIInChI=1S/C12H25N2/c1-10(2)13-6-8-14(11(3)4)7-5-12(13)9-14/h10-12H,5-9H2,1-4H3/q+1/t12-,14+/m1/s1
InChIKeySIBPTIFDGNSTQX-OCCSQVGLSA-N
MW197.35 g/mol
LogP1.71
Rot. Bonds2

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

(1S,5R)-1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane (PubChem CID 89458348) has the molecular formula C12H25N2+ and a molecular weight of 197.35 g/mol. Its IUPAC name is (1S,5R)-1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane
PubChem CID89458348
Molecular FormulaC12H25N2+
Molecular Weight197.35 g/mol
Exact Mass197.20
IUPAC Name(1S,5R)-1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane
SMILESCC(C)N1CC[N@@+]2(C(C)C)CC[C@@H]1C2
InChIInChI=1S/C12H25N2/c1-10(2)13-6-8-14(11(3)4)7-5-12(13)9-14/h10-12H,5-9H2,1-4H3/q+1/t12-,14+/m1/s1
InChIKeySIBPTIFDGNSTQX-OCCSQVGLSA-N
XLogP1.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 51.71
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,5R)-1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane (CID 89458348) is (1S,5R)-1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane is CC(C)N1CC[N@@+]2(C(C)C)CC[C@@H]1C2.
What is the InChIKey of (1S,5R)-1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane?
The InChIKey is SIBPTIFDGNSTQX-OCCSQVGLSA-N. The full InChI is InChI=1S/C12H25N2/c1-10(2)13-6-8-14(11(3)4)7-5-12(13)9-14/h10-12H,5-9H2,1-4H3/q+1/t12-,14+/m1/s1.
What are the key properties of (1S,5R)-1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane?
(1S,5R)-1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane has a molecular weight of 197.35 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane is sourced from PubChem (CID 89458348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).