(3-amino-1-chloroprop-2-enylidene)-dimethylazanium chloride

C5H10Cl2N2 — CID 173380839

IUPAC(3-amino-1-chloroprop-2-enylidene)-dimethylazanium chloride
SMILESC[N+](C)=C(Cl)C=CN.[Cl-]
InChIInChI=1S/C5H9ClN2.ClH/c1-8(2)5(6)3-4-7;/h3-4,7H,1-2H3;1H
InChIKeyUCZOJIZXPKZTCH-UHFFFAOYSA-N
MW169.06 g/mol
LogP-2.63
Rot. Bonds1

About (3-amino-1-chloroprop-2-enylidene)-dimethylazanium chloride

(3-amino-1-chloroprop-2-enylidene)-dimethylazanium chloride (PubChem CID 173380839) has the molecular formula C5H10Cl2N2 and a molecular weight of 169.06 g/mol. Its IUPAC name is (3-amino-1-chloroprop-2-enylidene)-dimethylazanium chloride.

Molecular Properties

Compound Name(3-amino-1-chloroprop-2-enylidene)-dimethylazanium chloride
PubChem CID173380839
Molecular FormulaC5H10Cl2N2
Molecular Weight169.06 g/mol
Exact Mass168.02
IUPAC Name(3-amino-1-chloroprop-2-enylidene)-dimethylazanium chloride
SMILESC[N+](C)=C(Cl)C=CN.[Cl-]
InChIInChI=1S/C5H9ClN2.ClH/c1-8(2)5(6)3-4-7;/h3-4,7H,1-2H3;1H
InChIKeyUCZOJIZXPKZTCH-UHFFFAOYSA-N
XLogP-2.63
TPSA29.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.06
LogP ≤ 5-2.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-amino-1-chloroprop-2-enylidene)-dimethylazanium chloride?
The IUPAC name of (3-amino-1-chloroprop-2-enylidene)-dimethylazanium chloride (CID 173380839) is (3-amino-1-chloroprop-2-enylidene)-dimethylazanium chloride.
What is the SMILES notation for (3-amino-1-chloroprop-2-enylidene)-dimethylazanium chloride?
The canonical SMILES for (3-amino-1-chloroprop-2-enylidene)-dimethylazanium chloride is C[N+](C)=C(Cl)C=CN.[Cl-].
What is the InChIKey of (3-amino-1-chloroprop-2-enylidene)-dimethylazanium chloride?
The InChIKey is UCZOJIZXPKZTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClN2.ClH/c1-8(2)5(6)3-4-7;/h3-4,7H,1-2H3;1H.
What are the key properties of (3-amino-1-chloroprop-2-enylidene)-dimethylazanium chloride?
(3-amino-1-chloroprop-2-enylidene)-dimethylazanium chloride has a molecular weight of 169.06 g/mol, XLogP of -2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1-chloroprop-2-enylidene)-dimethylazanium chloride is sourced from PubChem (CID 173380839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).