1-chloroethylidene-(1-chloro-2-methylprop-2-enylidene)azanium

C6H8Cl2N+ — CID 163884397

IUPAC1-chloroethylidene-(1-chloro-2-methylprop-2-enylidene)azanium
SMILESC=C(C)C(Cl)=[N+]=C(C)Cl
InChIInChI=1S/C6H8Cl2N/c1-4(2)6(8)9-5(3)7/h1H2,2-3H3/q+1
InChIKeyIFTFINUHQQDUFN-UHFFFAOYSA-N
MW165.04 g/mol
LogP1.92
Rot. Bonds1

About 1-chloroethylidene-(1-chloro-2-methylprop-2-enylidene)azanium

1-chloroethylidene-(1-chloro-2-methylprop-2-enylidene)azanium (PubChem CID 163884397) has the molecular formula C6H8Cl2N+ and a molecular weight of 165.04 g/mol. Its IUPAC name is 1-chloroethylidene-(1-chloro-2-methylprop-2-enylidene)azanium.

Molecular Properties

Compound Name1-chloroethylidene-(1-chloro-2-methylprop-2-enylidene)azanium
PubChem CID163884397
Molecular FormulaC6H8Cl2N+
Molecular Weight165.04 g/mol
Exact Mass164.00
IUPAC Name1-chloroethylidene-(1-chloro-2-methylprop-2-enylidene)azanium
SMILESC=C(C)C(Cl)=[N+]=C(C)Cl
InChIInChI=1S/C6H8Cl2N/c1-4(2)6(8)9-5(3)7/h1H2,2-3H3/q+1
InChIKeyIFTFINUHQQDUFN-UHFFFAOYSA-N
XLogP1.92
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.04
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloroethylidene-(1-chloro-2-methylprop-2-enylidene)azanium?
The IUPAC name of 1-chloroethylidene-(1-chloro-2-methylprop-2-enylidene)azanium (CID 163884397) is 1-chloroethylidene-(1-chloro-2-methylprop-2-enylidene)azanium.
What is the SMILES notation for 1-chloroethylidene-(1-chloro-2-methylprop-2-enylidene)azanium?
The canonical SMILES for 1-chloroethylidene-(1-chloro-2-methylprop-2-enylidene)azanium is C=C(C)C(Cl)=[N+]=C(C)Cl.
What is the InChIKey of 1-chloroethylidene-(1-chloro-2-methylprop-2-enylidene)azanium?
The InChIKey is IFTFINUHQQDUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Cl2N/c1-4(2)6(8)9-5(3)7/h1H2,2-3H3/q+1.
What are the key properties of 1-chloroethylidene-(1-chloro-2-methylprop-2-enylidene)azanium?
1-chloroethylidene-(1-chloro-2-methylprop-2-enylidene)azanium has a molecular weight of 165.04 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethylidene-(1-chloro-2-methylprop-2-enylidene)azanium is sourced from PubChem (CID 163884397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).