trimethyl(1-prop-2-enoyloxypropan-2-yl)azanium chloride

C9H18ClNO2 — CID 87502467

IUPACtrimethyl(1-prop-2-enoyloxypropan-2-yl)azanium chloride
SMILESC=CC(=O)OCC(C)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C9H18NO2.ClH/c1-6-9(11)12-7-8(2)10(3,4)5;/h6,8H,1,7H2,2-5H3;1H/q+1;/p-1
InChIKeyGEXNGGRUIXPHHW-UHFFFAOYSA-M
MW207.70 g/mol
LogP-2.19
Rot. Bonds4

About trimethyl(1-prop-2-enoyloxypropan-2-yl)azanium chloride

trimethyl(1-prop-2-enoyloxypropan-2-yl)azanium chloride (PubChem CID 87502467) has the molecular formula C9H18ClNO2 and a molecular weight of 207.70 g/mol. Its IUPAC name is trimethyl(1-prop-2-enoyloxypropan-2-yl)azanium chloride.

Molecular Properties

Compound Nametrimethyl(1-prop-2-enoyloxypropan-2-yl)azanium chloride
PubChem CID87502467
Molecular FormulaC9H18ClNO2
Molecular Weight207.70 g/mol
Exact Mass207.10
IUPAC Nametrimethyl(1-prop-2-enoyloxypropan-2-yl)azanium chloride
SMILESC=CC(=O)OCC(C)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C9H18NO2.ClH/c1-6-9(11)12-7-8(2)10(3,4)5;/h6,8H,1,7H2,2-5H3;1H/q+1;/p-1
InChIKeyGEXNGGRUIXPHHW-UHFFFAOYSA-M
XLogP-2.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 5-2.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

carboxymethyl-dimethyl-(1-prop-2-enoyloxypropan-2-yl)azanium
CID 90396677
methane;2-prop-2-enoyloxypropyl prop-2-enoate
CID 161351901
2,2-bis(sulfanyl)ethyl prop-2-enoate
CID 150173166
[2-methyl-3-(2-methyl-3-prop-2-enoyloxypropoxy)carbonyloxypropyl] prop-2-enoate
CID 139835678
(2-hydroxy-2-sulfanylethyl) prop-2-enoate
CID 150473785
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl prop-2-enoate
CID 139889526
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl prop-2-enoate
CID 121420632
2,4-dimethylpent-3-enyl prop-2-enoate
CID 174401913
2-chloropropyl prop-2-enoate;prop-2-enoic acid
CID 175785601
2-hydroxypropyl 2-methyl-3-prop-2-enoyloxypropanoate
CID 151533065
[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
3-hydroxy-2-(prop-2-enoyloxymethyl)butanoic acid
CID 174714719

Frequently Asked Questions

What is the IUPAC name of trimethyl(1-prop-2-enoyloxypropan-2-yl)azanium chloride?
The IUPAC name of trimethyl(1-prop-2-enoyloxypropan-2-yl)azanium chloride (CID 87502467) is trimethyl(1-prop-2-enoyloxypropan-2-yl)azanium chloride.
What is the SMILES notation for trimethyl(1-prop-2-enoyloxypropan-2-yl)azanium chloride?
The canonical SMILES for trimethyl(1-prop-2-enoyloxypropan-2-yl)azanium chloride is C=CC(=O)OCC(C)[N+](C)(C)C.[Cl-].
What is the InChIKey of trimethyl(1-prop-2-enoyloxypropan-2-yl)azanium chloride?
The InChIKey is GEXNGGRUIXPHHW-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18NO2.ClH/c1-6-9(11)12-7-8(2)10(3,4)5;/h6,8H,1,7H2,2-5H3;1H/q+1;/p-1.
What are the key properties of trimethyl(1-prop-2-enoyloxypropan-2-yl)azanium chloride?
trimethyl(1-prop-2-enoyloxypropan-2-yl)azanium chloride has a molecular weight of 207.70 g/mol, XLogP of -2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(1-prop-2-enoyloxypropan-2-yl)azanium chloride is sourced from PubChem (CID 87502467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).