chloromethylidene(dimethyl)azanium;propan-1-amine;prop-2-enoic acid;bis(N-propylprop-2-enamide);hydrochloride

C21H43Cl2N4O4+ — CID 159912304

IUPACchloromethylidene(dimethyl)azanium;propan-1-amine;prop-2-enoic acid;bis(N-propylprop-2-enamide);hydrochloride
SMILESC=CC(=O)NCCC.C=CC(=O)NCCC.C=CC(=O)O.CCCN.C[N+](C)=CCl.Cl
InChIInChI=1S/2C6H11NO.C3H7ClN.C3H9N.C3H4O2.ClH/c2*1-3-5-7-6(8)4-2;1-5(2)3-4;1-2-3-4;1-2-3(4)5;/h2*4H,2-3,5H2,1H3,(H,7,8);3H,1-2H3;2-4H2,1H3;2H,1H2,(H,4,5);1H/q;;+1;;;
InChIKeyIZDQTKIXKGYNAD-UHFFFAOYSA-N
MW486.51 g/mol
LogP2.96
Rot. Bonds8

About chloromethylidene(dimethyl)azanium;propan-1-amine;prop-2-enoic acid;bis(N-propylprop-2-enamide);hydrochloride

chloromethylidene(dimethyl)azanium;propan-1-amine;prop-2-enoic acid;bis(N-propylprop-2-enamide);hydrochloride (PubChem CID 159912304) has the molecular formula C21H43Cl2N4O4+ and a molecular weight of 486.51 g/mol. Its IUPAC name is chloromethylidene(dimethyl)azanium;propan-1-amine;prop-2-enoic acid;bis(N-propylprop-2-enamide);hydrochloride.

Molecular Properties

Compound Namechloromethylidene(dimethyl)azanium;propan-1-amine;prop-2-enoic acid;bis(N-propylprop-2-enamide);hydrochloride
PubChem CID159912304
Molecular FormulaC21H43Cl2N4O4+
Molecular Weight486.51 g/mol
Exact Mass485.27
IUPAC Namechloromethylidene(dimethyl)azanium;propan-1-amine;prop-2-enoic acid;bis(N-propylprop-2-enamide);hydrochloride
SMILESC=CC(=O)NCCC.C=CC(=O)NCCC.C=CC(=O)O.CCCN.C[N+](C)=CCl.Cl
InChIInChI=1S/2C6H11NO.C3H7ClN.C3H9N.C3H4O2.ClH/c2*1-3-5-7-6(8)4-2;1-5(2)3-4;1-2-3-4;1-2-3(4)5;/h2*4H,2-3,5H2,1H3,(H,7,8);3H,1-2H3;2-4H2,1H3;2H,1H2,(H,4,5);1H/q;;+1;;;
InChIKeyIZDQTKIXKGYNAD-UHFFFAOYSA-N
XLogP2.96
TPSA124.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethylmethanamine;N-propylprop-2-enamide;hydrochloride
CID 173003472
molecular hydrogen;N-propylprop-2-enamide
CID 153372503
N-(3-aminopropyl)prop-2-enamide;chloromethane
CID 126509380
N-(2-aminoethyl)prop-2-enamide;N,N-dimethylmethanamine;hydrochloride
CID 173056449
N-butylbutan-1-amine;N-propylprop-2-enamide
CID 22596638
acetic acid;N-(3-aminopropyl)prop-2-enamide
CID 173132431
N-(4-aminobutyl)prop-2-enamide;hydrochloride
CID 19429106
N-butylprop-2-enamide;hydrofluoride
CID 174533496
N-[4-(propylamino)butyl]prop-2-enamide
CID 87503940
carbonic acid;N-hexylprop-2-enamide
CID 22445987
N-heptadecylprop-2-enamide
CID 20727742
N-(3-aminopropyl)prop-2-enamide;propane-1-sulfonic acid
CID 175014002

Frequently Asked Questions

What is the IUPAC name of chloromethylidene(dimethyl)azanium;propan-1-amine;prop-2-enoic acid;bis(N-propylprop-2-enamide);hydrochloride?
The IUPAC name of chloromethylidene(dimethyl)azanium;propan-1-amine;prop-2-enoic acid;bis(N-propylprop-2-enamide);hydrochloride (CID 159912304) is chloromethylidene(dimethyl)azanium;propan-1-amine;prop-2-enoic acid;bis(N-propylprop-2-enamide);hydrochloride.
What is the SMILES notation for chloromethylidene(dimethyl)azanium;propan-1-amine;prop-2-enoic acid;bis(N-propylprop-2-enamide);hydrochloride?
The canonical SMILES for chloromethylidene(dimethyl)azanium;propan-1-amine;prop-2-enoic acid;bis(N-propylprop-2-enamide);hydrochloride is C=CC(=O)NCCC.C=CC(=O)NCCC.C=CC(=O)O.CCCN.C[N+](C)=CCl.Cl.
What is the InChIKey of chloromethylidene(dimethyl)azanium;propan-1-amine;prop-2-enoic acid;bis(N-propylprop-2-enamide);hydrochloride?
The InChIKey is IZDQTKIXKGYNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H11NO.C3H7ClN.C3H9N.C3H4O2.ClH/c2*1-3-5-7-6(8)4-2;1-5(2)3-4;1-2-3-4;1-2-3(4)5;/h2*4H,2-3,5H2,1H3,(H,7,8);3H,1-2H3;2-4H2,1H3;2H,1H2,(H,4,5);1H/q;;+1;;;.
What are the key properties of chloromethylidene(dimethyl)azanium;propan-1-amine;prop-2-enoic acid;bis(N-propylprop-2-enamide);hydrochloride?
chloromethylidene(dimethyl)azanium;propan-1-amine;prop-2-enoic acid;bis(N-propylprop-2-enamide);hydrochloride has a molecular weight of 486.51 g/mol, XLogP of 2.96, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethylidene(dimethyl)azanium;propan-1-amine;prop-2-enoic acid;bis(N-propylprop-2-enamide);hydrochloride is sourced from PubChem (CID 159912304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).