dimethyl-bis(prop-2-enyl)azanium;2-hydroxyethyl prop-2-enoate;prop-2-enamide;prop-2-enoic acid;chloride

C19H33ClN2O6 — CID 175054764

IUPACdimethyl-bis(prop-2-enyl)azanium;2-hydroxyethyl prop-2-enoate;prop-2-enamide;prop-2-enoic acid;chloride
SMILESC=CC(=O)O.C=CC(=O)OCCO.C=CC(N)=O.C=CC[N+](C)(C)CC=C.[Cl-]
InChIInChI=1S/C8H16N.C5H8O3.C3H5NO.C3H4O2.ClH/c1-5-7-9(3,4)8-6-2;1-2-5(7)8-4-3-6;2*1-2-3(4)5;/h5-6H,1-2,7-8H2,3-4H3;2,6H,1,3-4H2;2H,1H2,(H2,4,5);2H,1H2,(H,4,5);1H/q+1;;;;/p-1
InChIKeyZXECKSMOORWZPH-UHFFFAOYSA-M
MW420.93 g/mol
LogP-1.94
Rot. Bonds9

About dimethyl-bis(prop-2-enyl)azanium;2-hydroxyethyl prop-2-enoate;prop-2-enamide;prop-2-enoic acid;chloride

dimethyl-bis(prop-2-enyl)azanium;2-hydroxyethyl prop-2-enoate;prop-2-enamide;prop-2-enoic acid;chloride (PubChem CID 175054764) has the molecular formula C19H33ClN2O6 and a molecular weight of 420.93 g/mol. Its IUPAC name is dimethyl-bis(prop-2-enyl)azanium;2-hydroxyethyl prop-2-enoate;prop-2-enamide;prop-2-enoic acid;chloride.

Molecular Properties

Compound Namedimethyl-bis(prop-2-enyl)azanium;2-hydroxyethyl prop-2-enoate;prop-2-enamide;prop-2-enoic acid;chloride
PubChem CID175054764
Molecular FormulaC19H33ClN2O6
Molecular Weight420.93 g/mol
Exact Mass420.20
IUPAC Namedimethyl-bis(prop-2-enyl)azanium;2-hydroxyethyl prop-2-enoate;prop-2-enamide;prop-2-enoic acid;chloride
SMILESC=CC(=O)O.C=CC(=O)OCCO.C=CC(N)=O.C=CC[N+](C)(C)CC=C.[Cl-]
InChIInChI=1S/C8H16N.C5H8O3.C3H5NO.C3H4O2.ClH/c1-5-7-9(3,4)8-6-2;1-2-5(7)8-4-3-6;2*1-2-3(4)5;/h5-6H,1-2,7-8H2,3-4H3;2,6H,1,3-4H2;2H,1H2,(H2,4,5);2H,1H2,(H,4,5);1H/q+1;;;;/p-1
InChIKeyZXECKSMOORWZPH-UHFFFAOYSA-M
XLogP-1.94
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.93
LogP ≤ 5-1.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

butyl prop-2-enoate;dimethyl-bis(prop-2-enyl)azanium;prop-2-enamide;chloride
CID 174722588
dimethyl-bis(prop-2-enyl)azanium;2-methylprop-2-enamide;2-methylprop-2-enoic acid;prop-2-enamide;prop-2-enoic acid
CID 159265071
2-hydroxyethyl prop-2-enoate;hexakis(prop-1-ene)
CID 173070225
but-2-enedioic acid;2-hydroxyethyl prop-2-enoate
CID 173025199
2-aminoethanol;2-hydroxyethyl prop-2-enoate
CID 158127048
prop-2-enamide;trimethyl(prop-2-enyl)azanium;chloride
CID 174934724
ethoxyethane;2-hydroxyethyl prop-2-enoate
CID 87338158
carbamoylcarbamic acid;2-hydroxyethyl prop-2-enoate
CID 87408643
2-hydroxyethyl prop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87909374
tris(2-(2-hydroxyethoxy)ethanol);prop-2-enoic acid
CID 173161681
2-(2-hydroxyethoxy)ethanol;hexakis(prop-2-enoic acid)
CID 161223084
bis(hex-1-ene);2-hydroxyethyl prop-2-enoate
CID 87914321

Frequently Asked Questions

What is the IUPAC name of dimethyl-bis(prop-2-enyl)azanium;2-hydroxyethyl prop-2-enoate;prop-2-enamide;prop-2-enoic acid;chloride?
The IUPAC name of dimethyl-bis(prop-2-enyl)azanium;2-hydroxyethyl prop-2-enoate;prop-2-enamide;prop-2-enoic acid;chloride (CID 175054764) is dimethyl-bis(prop-2-enyl)azanium;2-hydroxyethyl prop-2-enoate;prop-2-enamide;prop-2-enoic acid;chloride.
What is the SMILES notation for dimethyl-bis(prop-2-enyl)azanium;2-hydroxyethyl prop-2-enoate;prop-2-enamide;prop-2-enoic acid;chloride?
The canonical SMILES for dimethyl-bis(prop-2-enyl)azanium;2-hydroxyethyl prop-2-enoate;prop-2-enamide;prop-2-enoic acid;chloride is C=CC(=O)O.C=CC(=O)OCCO.C=CC(N)=O.C=CC[N+](C)(C)CC=C.[Cl-].
What is the InChIKey of dimethyl-bis(prop-2-enyl)azanium;2-hydroxyethyl prop-2-enoate;prop-2-enamide;prop-2-enoic acid;chloride?
The InChIKey is ZXECKSMOORWZPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16N.C5H8O3.C3H5NO.C3H4O2.ClH/c1-5-7-9(3,4)8-6-2;1-2-5(7)8-4-3-6;2*1-2-3(4)5;/h5-6H,1-2,7-8H2,3-4H3;2,6H,1,3-4H2;2H,1H2,(H2,4,5);2H,1H2,(H,4,5);1H/q+1;;;;/p-1.
What are the key properties of dimethyl-bis(prop-2-enyl)azanium;2-hydroxyethyl prop-2-enoate;prop-2-enamide;prop-2-enoic acid;chloride?
dimethyl-bis(prop-2-enyl)azanium;2-hydroxyethyl prop-2-enoate;prop-2-enamide;prop-2-enoic acid;chloride has a molecular weight of 420.93 g/mol, XLogP of -1.94, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-bis(prop-2-enyl)azanium;2-hydroxyethyl prop-2-enoate;prop-2-enamide;prop-2-enoic acid;chloride is sourced from PubChem (CID 175054764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).