dimethyl-bis(prop-2-enyl)azanium;2-methylprop-2-enoic acid;chloride

C12H22ClNO2 — CID 174976589

IUPACdimethyl-bis(prop-2-enyl)azanium;2-methylprop-2-enoic acid;chloride
SMILESC=C(C)C(=O)O.C=CC[N+](C)(C)CC=C.[Cl-]
InChIInChI=1S/C8H16N.C4H6O2.ClH/c1-5-7-9(3,4)8-6-2;1-3(2)4(5)6;/h5-6H,1-2,7-8H2,3-4H3;1H2,2H3,(H,5,6);1H/q+1;;/p-1
InChIKeyJCRSETVAKNMXOR-UHFFFAOYSA-M
MW247.77 g/mol
LogP-0.91
Rot. Bonds5

About dimethyl-bis(prop-2-enyl)azanium;2-methylprop-2-enoic acid;chloride

dimethyl-bis(prop-2-enyl)azanium;2-methylprop-2-enoic acid;chloride (PubChem CID 174976589) has the molecular formula C12H22ClNO2 and a molecular weight of 247.77 g/mol. Its IUPAC name is dimethyl-bis(prop-2-enyl)azanium;2-methylprop-2-enoic acid;chloride.

Molecular Properties

Compound Namedimethyl-bis(prop-2-enyl)azanium;2-methylprop-2-enoic acid;chloride
PubChem CID174976589
Molecular FormulaC12H22ClNO2
Molecular Weight247.77 g/mol
Exact Mass247.13
IUPAC Namedimethyl-bis(prop-2-enyl)azanium;2-methylprop-2-enoic acid;chloride
SMILESC=C(C)C(=O)O.C=CC[N+](C)(C)CC=C.[Cl-]
InChIInChI=1S/C8H16N.C4H6O2.ClH/c1-5-7-9(3,4)8-6-2;1-3(2)4(5)6;/h5-6H,1-2,7-8H2,3-4H3;1H2,2H3,(H,5,6);1H/q+1;;/p-1
InChIKeyJCRSETVAKNMXOR-UHFFFAOYSA-M
XLogP-0.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.77
LogP ≤ 5-0.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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;2-methylprop-2-enoic acid;chloride?
The IUPAC name of dimethyl-bis(prop-2-enyl)azanium;2-methylprop-2-enoic acid;chloride (CID 174976589) is dimethyl-bis(prop-2-enyl)azanium;2-methylprop-2-enoic acid;chloride.
What is the SMILES notation for dimethyl-bis(prop-2-enyl)azanium;2-methylprop-2-enoic acid;chloride?
The canonical SMILES for dimethyl-bis(prop-2-enyl)azanium;2-methylprop-2-enoic acid;chloride is C=C(C)C(=O)O.C=CC[N+](C)(C)CC=C.[Cl-].
What is the InChIKey of dimethyl-bis(prop-2-enyl)azanium;2-methylprop-2-enoic acid;chloride?
The InChIKey is JCRSETVAKNMXOR-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16N.C4H6O2.ClH/c1-5-7-9(3,4)8-6-2;1-3(2)4(5)6;/h5-6H,1-2,7-8H2,3-4H3;1H2,2H3,(H,5,6);1H/q+1;;/p-1.
What are the key properties of dimethyl-bis(prop-2-enyl)azanium;2-methylprop-2-enoic acid;chloride?
dimethyl-bis(prop-2-enyl)azanium;2-methylprop-2-enoic acid;chloride has a molecular weight of 247.77 g/mol, XLogP of -0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-bis(prop-2-enyl)azanium;2-methylprop-2-enoic acid;chloride is sourced from PubChem (CID 174976589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).