1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane chloride

C7H14Cl2N2 — CID 10997944

IUPAC1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane chloride
SMILESClC[N+]12CCN(CC1)CC2.[Cl-]
InChIInChI=1S/C7H14ClN2.ClH/c8-7-10-4-1-9(2-5-10)3-6-10;/h1-7H2;1H/q+1;/p-1
InChIKeyRKVXEZAWSNSRPA-UHFFFAOYSA-M
MW197.11 g/mol
LogP-2.67
Rot. Bonds1

About 1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane chloride

1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane chloride (PubChem CID 10997944) has the molecular formula C7H14Cl2N2 and a molecular weight of 197.11 g/mol. Its IUPAC name is 1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane chloride.

Molecular Properties

Compound Name1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane chloride
PubChem CID10997944
Molecular FormulaC7H14Cl2N2
Molecular Weight197.11 g/mol
Exact Mass196.05
IUPAC Name1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane chloride
SMILESClC[N+]12CCN(CC1)CC2.[Cl-]
InChIInChI=1S/C7H14ClN2.ClH/c8-7-10-4-1-9(2-5-10)3-6-10;/h1-7H2;1H/q+1;/p-1
InChIKeyRKVXEZAWSNSRPA-UHFFFAOYSA-M
XLogP-2.67
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.11
LogP ≤ 5-2.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane chloride?
The IUPAC name of 1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane chloride (CID 10997944) is 1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane chloride.
What is the SMILES notation for 1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane chloride?
The canonical SMILES for 1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane chloride is ClC[N+]12CCN(CC1)CC2.[Cl-].
What is the InChIKey of 1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane chloride?
The InChIKey is RKVXEZAWSNSRPA-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14ClN2.ClH/c8-7-10-4-1-9(2-5-10)3-6-10;/h1-7H2;1H/q+1;/p-1.
What are the key properties of 1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane chloride?
1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane chloride has a molecular weight of 197.11 g/mol, XLogP of -2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane chloride is sourced from PubChem (CID 10997944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).