(2-chloro-3-dimethylazaniumylideneprop-1-enyl)-trimethylazanium

C8H17ClN2+2 — CID 90963009

IUPAC(2-chloro-3-dimethylazaniumylideneprop-1-enyl)-trimethylazanium
SMILESC[N+](C)=CC(Cl)=C[N+](C)(C)C
InChIInChI=1S/C8H17ClN2/c1-10(2)6-8(9)7-11(3,4)5/h6-7H,1-5H3/q+2
InChIKeyOISOCJOEFDSBAN-UHFFFAOYSA-N
MW176.69 g/mol
LogP1.12
Rot. Bonds2

About (2-chloro-3-dimethylazaniumylideneprop-1-enyl)-trimethylazanium

(2-chloro-3-dimethylazaniumylideneprop-1-enyl)-trimethylazanium (PubChem CID 90963009) has the molecular formula C8H17ClN2+2 and a molecular weight of 176.69 g/mol. Its IUPAC name is (2-chloro-3-dimethylazaniumylideneprop-1-enyl)-trimethylazanium.

Molecular Properties

Compound Name(2-chloro-3-dimethylazaniumylideneprop-1-enyl)-trimethylazanium
PubChem CID90963009
Molecular FormulaC8H17ClN2+2
Molecular Weight176.69 g/mol
Exact Mass176.11
IUPAC Name(2-chloro-3-dimethylazaniumylideneprop-1-enyl)-trimethylazanium
SMILESC[N+](C)=CC(Cl)=C[N+](C)(C)C
InChIInChI=1S/C8H17ClN2/c1-10(2)6-8(9)7-11(3,4)5/h6-7H,1-5H3/q+2
InChIKeyOISOCJOEFDSBAN-UHFFFAOYSA-N
XLogP1.12
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.69
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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-chloro-3-dimethylazaniumylideneprop-1-enyl)-trimethylazanium?
The IUPAC name of (2-chloro-3-dimethylazaniumylideneprop-1-enyl)-trimethylazanium (CID 90963009) is (2-chloro-3-dimethylazaniumylideneprop-1-enyl)-trimethylazanium.
What is the SMILES notation for (2-chloro-3-dimethylazaniumylideneprop-1-enyl)-trimethylazanium?
The canonical SMILES for (2-chloro-3-dimethylazaniumylideneprop-1-enyl)-trimethylazanium is C[N+](C)=CC(Cl)=C[N+](C)(C)C.
What is the InChIKey of (2-chloro-3-dimethylazaniumylideneprop-1-enyl)-trimethylazanium?
The InChIKey is OISOCJOEFDSBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClN2/c1-10(2)6-8(9)7-11(3,4)5/h6-7H,1-5H3/q+2.
What are the key properties of (2-chloro-3-dimethylazaniumylideneprop-1-enyl)-trimethylazanium?
(2-chloro-3-dimethylazaniumylideneprop-1-enyl)-trimethylazanium has a molecular weight of 176.69 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-dimethylazaniumylideneprop-1-enyl)-trimethylazanium is sourced from PubChem (CID 90963009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).