methyl-tris(prop-2-enyl)azanium;chloride;hydrate

C10H20ClNO — CID 139647541

IUPACmethyl-tris(prop-2-enyl)azanium;chloride;hydrate
SMILESC=CC[N+](C)(CC=C)CC=C.O.[Cl-]
InChIInChI=1S/C10H18N.ClH.H2O/c1-5-8-11(4,9-6-2)10-7-3;;/h5-7H,1-3,8-10H2,4H3;1H;1H2/q+1;;/p-1
InChIKeyAIQPUDOPWDAHLW-UHFFFAOYSA-M
MW205.73 g/mol
LogP-1.83
Rot. Bonds6

About methyl-tris(prop-2-enyl)azanium;chloride;hydrate

methyl-tris(prop-2-enyl)azanium;chloride;hydrate (PubChem CID 139647541) has the molecular formula C10H20ClNO and a molecular weight of 205.73 g/mol. Its IUPAC name is methyl-tris(prop-2-enyl)azanium;chloride;hydrate.

Molecular Properties

Compound Namemethyl-tris(prop-2-enyl)azanium;chloride;hydrate
PubChem CID139647541
Molecular FormulaC10H20ClNO
Molecular Weight205.73 g/mol
Exact Mass205.12
IUPAC Namemethyl-tris(prop-2-enyl)azanium;chloride;hydrate
SMILESC=CC[N+](C)(CC=C)CC=C.O.[Cl-]
InChIInChI=1S/C10H18N.ClH.H2O/c1-5-8-11(4,9-6-2)10-7-3;;/h5-7H,1-3,8-10H2,4H3;1H;1H2/q+1;;/p-1
InChIKeyAIQPUDOPWDAHLW-UHFFFAOYSA-M
XLogP-1.83
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.73
LogP ≤ 5-1.83
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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Related Compounds

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CID 14172654
dimethyl-bis(prop-2-enyl)azanium;chloride;hydrate
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CID 141431677
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CID 23434977
trimethyl(prop-2-enyl)azanium;dihydrochloride
CID 174494481
ethyl-methyl-[3-[methyl-bis(prop-2-enyl)azaniumyl]propyl]-prop-2-enylazanium
CID 123622999
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Frequently Asked Questions

What is the IUPAC name of methyl-tris(prop-2-enyl)azanium;chloride;hydrate?
The IUPAC name of methyl-tris(prop-2-enyl)azanium;chloride;hydrate (CID 139647541) is methyl-tris(prop-2-enyl)azanium;chloride;hydrate.
What is the SMILES notation for methyl-tris(prop-2-enyl)azanium;chloride;hydrate?
The canonical SMILES for methyl-tris(prop-2-enyl)azanium;chloride;hydrate is C=CC[N+](C)(CC=C)CC=C.O.[Cl-].
What is the InChIKey of methyl-tris(prop-2-enyl)azanium;chloride;hydrate?
The InChIKey is AIQPUDOPWDAHLW-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H18N.ClH.H2O/c1-5-8-11(4,9-6-2)10-7-3;;/h5-7H,1-3,8-10H2,4H3;1H;1H2/q+1;;/p-1.
What are the key properties of methyl-tris(prop-2-enyl)azanium;chloride;hydrate?
methyl-tris(prop-2-enyl)azanium;chloride;hydrate has a molecular weight of 205.73 g/mol, XLogP of -1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-tris(prop-2-enyl)azanium;chloride;hydrate is sourced from PubChem (CID 139647541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).