bis(prop-2-enyl)azanium;prop-2-enamide;chloride

C9H17ClN2O — CID 22912602

IUPACbis(prop-2-enyl)azanium;prop-2-enamide;chloride
SMILESC=CC(N)=O.C=CC[NH2+]CC=C.[Cl-]
InChIInChI=1S/C6H11N.C3H5NO.ClH/c1-3-5-7-6-4-2;1-2-3(4)5;/h3-4,7H,1-2,5-6H2;2H,1H2,(H2,4,5);1H
InChIKeyANPGKUATKQCFHS-UHFFFAOYSA-N
MW204.70 g/mol
LogP-3.42
Rot. Bonds5

About bis(prop-2-enyl)azanium;prop-2-enamide;chloride

bis(prop-2-enyl)azanium;prop-2-enamide;chloride (PubChem CID 22912602) has the molecular formula C9H17ClN2O and a molecular weight of 204.70 g/mol. Its IUPAC name is bis(prop-2-enyl)azanium;prop-2-enamide;chloride.

Molecular Properties

Compound Namebis(prop-2-enyl)azanium;prop-2-enamide;chloride
PubChem CID22912602
Molecular FormulaC9H17ClN2O
Molecular Weight204.70 g/mol
Exact Mass204.10
IUPAC Namebis(prop-2-enyl)azanium;prop-2-enamide;chloride
SMILESC=CC(N)=O.C=CC[NH2+]CC=C.[Cl-]
InChIInChI=1S/C6H11N.C3H5NO.ClH/c1-3-5-7-6-4-2;1-2-3(4)5;/h3-4,7H,1-2,5-6H2;2H,1H2,(H2,4,5);1H
InChIKeyANPGKUATKQCFHS-UHFFFAOYSA-N
XLogP-3.42
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.70
LogP ≤ 5-3.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl)azanium;prop-2-enamide;chloride?
The IUPAC name of bis(prop-2-enyl)azanium;prop-2-enamide;chloride (CID 22912602) is bis(prop-2-enyl)azanium;prop-2-enamide;chloride.
What is the SMILES notation for bis(prop-2-enyl)azanium;prop-2-enamide;chloride?
The canonical SMILES for bis(prop-2-enyl)azanium;prop-2-enamide;chloride is C=CC(N)=O.C=CC[NH2+]CC=C.[Cl-].
What is the InChIKey of bis(prop-2-enyl)azanium;prop-2-enamide;chloride?
The InChIKey is ANPGKUATKQCFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N.C3H5NO.ClH/c1-3-5-7-6-4-2;1-2-3(4)5;/h3-4,7H,1-2,5-6H2;2H,1H2,(H2,4,5);1H.
What are the key properties of bis(prop-2-enyl)azanium;prop-2-enamide;chloride?
bis(prop-2-enyl)azanium;prop-2-enamide;chloride has a molecular weight of 204.70 g/mol, XLogP of -3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl)azanium;prop-2-enamide;chloride is sourced from PubChem (CID 22912602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).