dimethyl-bis(prop-2-enyl)azanium;chloride;hydrate

C8H18ClNO — CID 141182046

IUPACdimethyl-bis(prop-2-enyl)azanium;chloride;hydrate
SMILESC=CC[N+](C)(C)CC=C.O.[Cl-]
InChIInChI=1S/C8H16N.ClH.H2O/c1-5-7-9(3,4)8-6-2;;/h5-6H,1-2,7-8H2,3-4H3;1H;1H2/q+1;;/p-1
InChIKeyPUDCXLXYSZQVGT-UHFFFAOYSA-M
MW179.69 g/mol
LogP-2.39
Rot. Bonds4

About dimethyl-bis(prop-2-enyl)azanium;chloride;hydrate

dimethyl-bis(prop-2-enyl)azanium;chloride;hydrate (PubChem CID 141182046) has the molecular formula C8H18ClNO and a molecular weight of 179.69 g/mol. Its IUPAC name is dimethyl-bis(prop-2-enyl)azanium;chloride;hydrate.

Molecular Properties

Compound Namedimethyl-bis(prop-2-enyl)azanium;chloride;hydrate
PubChem CID141182046
Molecular FormulaC8H18ClNO
Molecular Weight179.69 g/mol
Exact Mass179.11
IUPAC Namedimethyl-bis(prop-2-enyl)azanium;chloride;hydrate
SMILESC=CC[N+](C)(C)CC=C.O.[Cl-]
InChIInChI=1S/C8H16N.ClH.H2O/c1-5-7-9(3,4)8-6-2;;/h5-6H,1-2,7-8H2,3-4H3;1H;1H2/q+1;;/p-1
InChIKeyPUDCXLXYSZQVGT-UHFFFAOYSA-M
XLogP-2.39
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.69
LogP ≤ 5-2.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl-bis(prop-2-enyl)azanium;chloride;hydrate?
The IUPAC name of dimethyl-bis(prop-2-enyl)azanium;chloride;hydrate (CID 141182046) is dimethyl-bis(prop-2-enyl)azanium;chloride;hydrate.
What is the SMILES notation for dimethyl-bis(prop-2-enyl)azanium;chloride;hydrate?
The canonical SMILES for dimethyl-bis(prop-2-enyl)azanium;chloride;hydrate is C=CC[N+](C)(C)CC=C.O.[Cl-].
What is the InChIKey of dimethyl-bis(prop-2-enyl)azanium;chloride;hydrate?
The InChIKey is PUDCXLXYSZQVGT-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16N.ClH.H2O/c1-5-7-9(3,4)8-6-2;;/h5-6H,1-2,7-8H2,3-4H3;1H;1H2/q+1;;/p-1.
What are the key properties of dimethyl-bis(prop-2-enyl)azanium;chloride;hydrate?
dimethyl-bis(prop-2-enyl)azanium;chloride;hydrate has a molecular weight of 179.69 g/mol, XLogP of -2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-bis(prop-2-enyl)azanium;chloride;hydrate is sourced from PubChem (CID 141182046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).