2-chloropropan-2-yl-dimethyl-prop-2-enylazanium

C8H17ClN+ — CID 174955860

IUPAC2-chloropropan-2-yl-dimethyl-prop-2-enylazanium
SMILESC=CC[N+](C)(C)C(C)(C)Cl
InChIInChI=1S/C8H17ClN/c1-6-7-10(4,5)8(2,3)9/h6H,1,7H2,2-5H3/q+1
InChIKeyBHDWNBAHGUYXST-UHFFFAOYSA-N
MW162.68 g/mol
LogP2.22
Rot. Bonds3

About 2-chloropropan-2-yl-dimethyl-prop-2-enylazanium

2-chloropropan-2-yl-dimethyl-prop-2-enylazanium (PubChem CID 174955860) has the molecular formula C8H17ClN+ and a molecular weight of 162.68 g/mol. Its IUPAC name is 2-chloropropan-2-yl-dimethyl-prop-2-enylazanium.

Molecular Properties

Compound Name2-chloropropan-2-yl-dimethyl-prop-2-enylazanium
PubChem CID174955860
Molecular FormulaC8H17ClN+
Molecular Weight162.68 g/mol
Exact Mass162.10
IUPAC Name2-chloropropan-2-yl-dimethyl-prop-2-enylazanium
SMILESC=CC[N+](C)(C)C(C)(C)Cl
InChIInChI=1S/C8H17ClN/c1-6-7-10(4,5)8(2,3)9/h6H,1,7H2,2-5H3/q+1
InChIKeyBHDWNBAHGUYXST-UHFFFAOYSA-N
XLogP2.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.68
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 2-chloropropan-2-yl-dimethyl-prop-2-enylazanium?
The IUPAC name of 2-chloropropan-2-yl-dimethyl-prop-2-enylazanium (CID 174955860) is 2-chloropropan-2-yl-dimethyl-prop-2-enylazanium.
What is the SMILES notation for 2-chloropropan-2-yl-dimethyl-prop-2-enylazanium?
The canonical SMILES for 2-chloropropan-2-yl-dimethyl-prop-2-enylazanium is C=CC[N+](C)(C)C(C)(C)Cl.
What is the InChIKey of 2-chloropropan-2-yl-dimethyl-prop-2-enylazanium?
The InChIKey is BHDWNBAHGUYXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClN/c1-6-7-10(4,5)8(2,3)9/h6H,1,7H2,2-5H3/q+1.
What are the key properties of 2-chloropropan-2-yl-dimethyl-prop-2-enylazanium?
2-chloropropan-2-yl-dimethyl-prop-2-enylazanium has a molecular weight of 162.68 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropropan-2-yl-dimethyl-prop-2-enylazanium is sourced from PubChem (CID 174955860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).