prop-2-enoate;bis(trimethyl(propyl)azanium);chloride

C15H35ClN2O2 — CID 161434994

IUPACprop-2-enoate;bis(trimethyl(propyl)azanium);chloride
SMILESC=CC(=O)[O-].CCC[N+](C)(C)C.CCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/2C6H16N.C3H4O2.ClH/c2*1-5-6-7(2,3)4;1-2-3(4)5;/h2*5-6H2,1-4H3;2H,1H2,(H,4,5);1H/q2*+1;;/p-2
InChIKeyMUUHNCCBMBSHIP-UHFFFAOYSA-L
MW310.91 g/mol
LogP-1.87
Rot. Bonds5

About prop-2-enoate;bis(trimethyl(propyl)azanium);chloride

prop-2-enoate;bis(trimethyl(propyl)azanium);chloride (PubChem CID 161434994) has the molecular formula C15H35ClN2O2 and a molecular weight of 310.91 g/mol. Its IUPAC name is prop-2-enoate;bis(trimethyl(propyl)azanium);chloride.

Molecular Properties

Compound Nameprop-2-enoate;bis(trimethyl(propyl)azanium);chloride
PubChem CID161434994
Molecular FormulaC15H35ClN2O2
Molecular Weight310.91 g/mol
Exact Mass310.24
IUPAC Nameprop-2-enoate;bis(trimethyl(propyl)azanium);chloride
SMILESC=CC(=O)[O-].CCC[N+](C)(C)C.CCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/2C6H16N.C3H4O2.ClH/c2*1-5-6-7(2,3)4;1-2-3(4)5;/h2*5-6H2,1-4H3;2H,1H2,(H,4,5);1H/q2*+1;;/p-2
InChIKeyMUUHNCCBMBSHIP-UHFFFAOYSA-L
XLogP-1.87
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.91
LogP ≤ 5-1.87
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

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CID 22476955
2-methylprop-2-enamide;methyl prop-2-enoate;prop-2-enoic acid;trimethyl(propyl)azanium;chloride
CID 161415798
2-hydroxypropane-1,2,3-tricarboxylate;tris(trimethyl(propyl)azanium)
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CID 146313295
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Frequently Asked Questions

What is the IUPAC name of prop-2-enoate;bis(trimethyl(propyl)azanium);chloride?
The IUPAC name of prop-2-enoate;bis(trimethyl(propyl)azanium);chloride (CID 161434994) is prop-2-enoate;bis(trimethyl(propyl)azanium);chloride.
What is the SMILES notation for prop-2-enoate;bis(trimethyl(propyl)azanium);chloride?
The canonical SMILES for prop-2-enoate;bis(trimethyl(propyl)azanium);chloride is C=CC(=O)[O-].CCC[N+](C)(C)C.CCC[N+](C)(C)C.[Cl-].
What is the InChIKey of prop-2-enoate;bis(trimethyl(propyl)azanium);chloride?
The InChIKey is MUUHNCCBMBSHIP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H16N.C3H4O2.ClH/c2*1-5-6-7(2,3)4;1-2-3(4)5;/h2*5-6H2,1-4H3;2H,1H2,(H,4,5);1H/q2*+1;;/p-2.
What are the key properties of prop-2-enoate;bis(trimethyl(propyl)azanium);chloride?
prop-2-enoate;bis(trimethyl(propyl)azanium);chloride has a molecular weight of 310.91 g/mol, XLogP of -1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoate;bis(trimethyl(propyl)azanium);chloride is sourced from PubChem (CID 161434994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).