2-methylprop-2-enamide;methyl prop-2-enoate;prop-2-enoic acid;trimethyl(propyl)azanium;chloride

C17H33ClN2O5 — CID 161415798

IUPAC2-methylprop-2-enamide;methyl prop-2-enoate;prop-2-enoic acid;trimethyl(propyl)azanium;chloride
SMILESC=C(C)C(N)=O.C=CC(=O)O.C=CC(=O)OC.CCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C6H16N.C4H7NO.C4H6O2.C3H4O2.ClH/c1-5-6-7(2,3)4;1-3(2)4(5)6;1-3-4(5)6-2;1-2-3(4)5;/h5-6H2,1-4H3;1H2,2H3,(H2,5,6);3H,1H2,2H3;2H,1H2,(H,4,5);1H/q+1;;;;/p-1
InChIKeyVWBLGXYRNPBUFC-UHFFFAOYSA-M
MW380.91 g/mol
LogP-1.24
Rot. Bonds5

About 2-methylprop-2-enamide;methyl prop-2-enoate;prop-2-enoic acid;trimethyl(propyl)azanium;chloride

2-methylprop-2-enamide;methyl prop-2-enoate;prop-2-enoic acid;trimethyl(propyl)azanium;chloride (PubChem CID 161415798) has the molecular formula C17H33ClN2O5 and a molecular weight of 380.91 g/mol. Its IUPAC name is 2-methylprop-2-enamide;methyl prop-2-enoate;prop-2-enoic acid;trimethyl(propyl)azanium;chloride.

Molecular Properties

Compound Name2-methylprop-2-enamide;methyl prop-2-enoate;prop-2-enoic acid;trimethyl(propyl)azanium;chloride
PubChem CID161415798
Molecular FormulaC17H33ClN2O5
Molecular Weight380.91 g/mol
Exact Mass380.21
IUPAC Name2-methylprop-2-enamide;methyl prop-2-enoate;prop-2-enoic acid;trimethyl(propyl)azanium;chloride
SMILESC=C(C)C(N)=O.C=CC(=O)O.C=CC(=O)OC.CCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C6H16N.C4H7NO.C4H6O2.C3H4O2.ClH/c1-5-6-7(2,3)4;1-3(2)4(5)6;1-3-4(5)6-2;1-2-3(4)5;/h5-6H2,1-4H3;1H2,2H3,(H2,5,6);3H,1H2,2H3;2H,1H2,(H,4,5);1H/q+1;;;;/p-1
InChIKeyVWBLGXYRNPBUFC-UHFFFAOYSA-M
XLogP-1.24
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.91
LogP ≤ 5-1.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enamide;methyl prop-2-enoate;prop-2-enoic acid;trimethyl(propyl)azanium;chloride?
The IUPAC name of 2-methylprop-2-enamide;methyl prop-2-enoate;prop-2-enoic acid;trimethyl(propyl)azanium;chloride (CID 161415798) is 2-methylprop-2-enamide;methyl prop-2-enoate;prop-2-enoic acid;trimethyl(propyl)azanium;chloride.
What is the SMILES notation for 2-methylprop-2-enamide;methyl prop-2-enoate;prop-2-enoic acid;trimethyl(propyl)azanium;chloride?
The canonical SMILES for 2-methylprop-2-enamide;methyl prop-2-enoate;prop-2-enoic acid;trimethyl(propyl)azanium;chloride is C=C(C)C(N)=O.C=CC(=O)O.C=CC(=O)OC.CCC[N+](C)(C)C.[Cl-].
What is the InChIKey of 2-methylprop-2-enamide;methyl prop-2-enoate;prop-2-enoic acid;trimethyl(propyl)azanium;chloride?
The InChIKey is VWBLGXYRNPBUFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H16N.C4H7NO.C4H6O2.C3H4O2.ClH/c1-5-6-7(2,3)4;1-3(2)4(5)6;1-3-4(5)6-2;1-2-3(4)5;/h5-6H2,1-4H3;1H2,2H3,(H2,5,6);3H,1H2,2H3;2H,1H2,(H,4,5);1H/q+1;;;;/p-1.
What are the key properties of 2-methylprop-2-enamide;methyl prop-2-enoate;prop-2-enoic acid;trimethyl(propyl)azanium;chloride?
2-methylprop-2-enamide;methyl prop-2-enoate;prop-2-enoic acid;trimethyl(propyl)azanium;chloride has a molecular weight of 380.91 g/mol, XLogP of -1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enamide;methyl prop-2-enoate;prop-2-enoic acid;trimethyl(propyl)azanium;chloride is sourced from PubChem (CID 161415798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).