(1R,4R)-2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane

C12H25N2+ — CID 118240861

IUPAC(1R,4R)-2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane
SMILESCC(C)N1C[C@H]2C[C@@H]1C[N+]2(C)C(C)C
InChIInChI=1S/C12H25N2/c1-9(2)13-7-12-6-11(13)8-14(12,5)10(3)4/h9-12H,6-8H2,1-5H3/q+1/t11-,12-,14?/m1/s1
InChIKeyICUKHRNYXLWNSI-QAYQGLBKSA-N
MW197.35 g/mol
LogP1.71
Rot. Bonds2

About (1R,4R)-2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane

(1R,4R)-2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane (PubChem CID 118240861) has the molecular formula C12H25N2+ and a molecular weight of 197.35 g/mol. Its IUPAC name is (1R,4R)-2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4R)-2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane
PubChem CID118240861
Molecular FormulaC12H25N2+
Molecular Weight197.35 g/mol
Exact Mass197.20
IUPAC Name(1R,4R)-2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane
SMILESCC(C)N1C[C@H]2C[C@@H]1C[N+]2(C)C(C)C
InChIInChI=1S/C12H25N2/c1-9(2)13-7-12-6-11(13)8-14(12,5)10(3)4/h9-12H,6-8H2,1-5H3/q+1/t11-,12-,14?/m1/s1
InChIKeyICUKHRNYXLWNSI-QAYQGLBKSA-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 (1R,4R)-2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4R)-2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane (CID 118240861) is (1R,4R)-2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4R)-2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4R)-2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane is CC(C)N1C[C@H]2C[C@@H]1C[N+]2(C)C(C)C.
What is the InChIKey of (1R,4R)-2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane?
The InChIKey is ICUKHRNYXLWNSI-QAYQGLBKSA-N. The full InChI is InChI=1S/C12H25N2/c1-9(2)13-7-12-6-11(13)8-14(12,5)10(3)4/h9-12H,6-8H2,1-5H3/q+1/t11-,12-,14?/m1/s1.
What are the key properties of (1R,4R)-2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane?
(1R,4R)-2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane 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 (1R,4R)-2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane is sourced from PubChem (CID 118240861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).