(2-methylprop-2-enoylamino)-tris(prop-2-enyl)azanium chloride

C13H21ClN2O — CID 87091955

IUPAC(2-methylprop-2-enoylamino)-tris(prop-2-enyl)azanium chloride
SMILESC=CC[N+](CC=C)(CC=C)NC(=O)C(=C)C.[Cl-]
InChIInChI=1S/C13H20N2O.ClH/c1-6-9-15(10-7-2,11-8-3)14-13(16)12(4)5;/h6-8H,1-4,9-11H2,5H3;1H
InChIKeyKTMUGDCWMABCLB-UHFFFAOYSA-N
MW256.78 g/mol
LogP-1.03
Rot. Bonds8

About (2-methylprop-2-enoylamino)-tris(prop-2-enyl)azanium chloride

(2-methylprop-2-enoylamino)-tris(prop-2-enyl)azanium chloride (PubChem CID 87091955) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is (2-methylprop-2-enoylamino)-tris(prop-2-enyl)azanium chloride.

Molecular Properties

Compound Name(2-methylprop-2-enoylamino)-tris(prop-2-enyl)azanium chloride
PubChem CID87091955
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC Name(2-methylprop-2-enoylamino)-tris(prop-2-enyl)azanium chloride
SMILESC=CC[N+](CC=C)(CC=C)NC(=O)C(=C)C.[Cl-]
InChIInChI=1S/C13H20N2O.ClH/c1-6-9-15(10-7-2,11-8-3)14-13(16)12(4)5;/h6-8H,1-4,9-11H2,5H3;1H
InChIKeyKTMUGDCWMABCLB-UHFFFAOYSA-N
XLogP-1.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 5-1.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-enoylamino)-tris(prop-2-enyl)azanium chloride?
The IUPAC name of (2-methylprop-2-enoylamino)-tris(prop-2-enyl)azanium chloride (CID 87091955) is (2-methylprop-2-enoylamino)-tris(prop-2-enyl)azanium chloride.
What is the SMILES notation for (2-methylprop-2-enoylamino)-tris(prop-2-enyl)azanium chloride?
The canonical SMILES for (2-methylprop-2-enoylamino)-tris(prop-2-enyl)azanium chloride is C=CC[N+](CC=C)(CC=C)NC(=O)C(=C)C.[Cl-].
What is the InChIKey of (2-methylprop-2-enoylamino)-tris(prop-2-enyl)azanium chloride?
The InChIKey is KTMUGDCWMABCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O.ClH/c1-6-9-15(10-7-2,11-8-3)14-13(16)12(4)5;/h6-8H,1-4,9-11H2,5H3;1H.
What are the key properties of (2-methylprop-2-enoylamino)-tris(prop-2-enyl)azanium chloride?
(2-methylprop-2-enoylamino)-tris(prop-2-enyl)azanium chloride has a molecular weight of 256.78 g/mol, XLogP of -1.03, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylprop-2-enoylamino)-tris(prop-2-enyl)azanium chloride is sourced from PubChem (CID 87091955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).