7-chlorohepta-2,4,6-trienylidene(dimethyl)azanium

C9H13ClN+ — CID 57308280

IUPAC7-chlorohepta-2,4,6-trienylidene(dimethyl)azanium
SMILESC[N+](C)=CC=CC=CC=CCl
InChIInChI=1S/C9H13ClN/c1-11(2)9-7-5-3-4-6-8-10/h3-9H,1-2H3/q+1
InChIKeyLMABCVQMNMUURE-UHFFFAOYSA-N
MW170.66 g/mol
LogP2.19
Rot. Bonds3

About 7-chlorohepta-2,4,6-trienylidene(dimethyl)azanium

7-chlorohepta-2,4,6-trienylidene(dimethyl)azanium (PubChem CID 57308280) has the molecular formula C9H13ClN+ and a molecular weight of 170.66 g/mol. Its IUPAC name is 7-chlorohepta-2,4,6-trienylidene(dimethyl)azanium.

Molecular Properties

Compound Name7-chlorohepta-2,4,6-trienylidene(dimethyl)azanium
PubChem CID57308280
Molecular FormulaC9H13ClN+
Molecular Weight170.66 g/mol
Exact Mass170.07
IUPAC Name7-chlorohepta-2,4,6-trienylidene(dimethyl)azanium
SMILESC[N+](C)=CC=CC=CC=CCl
InChIInChI=1S/C9H13ClN/c1-11(2)9-7-5-3-4-6-8-10/h3-9H,1-2H3/q+1
InChIKeyLMABCVQMNMUURE-UHFFFAOYSA-N
XLogP2.19
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.66
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chlorohepta-2,4,6-trienylidene(dimethyl)azanium?
The IUPAC name of 7-chlorohepta-2,4,6-trienylidene(dimethyl)azanium (CID 57308280) is 7-chlorohepta-2,4,6-trienylidene(dimethyl)azanium.
What is the SMILES notation for 7-chlorohepta-2,4,6-trienylidene(dimethyl)azanium?
The canonical SMILES for 7-chlorohepta-2,4,6-trienylidene(dimethyl)azanium is C[N+](C)=CC=CC=CC=CCl.
What is the InChIKey of 7-chlorohepta-2,4,6-trienylidene(dimethyl)azanium?
The InChIKey is LMABCVQMNMUURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN/c1-11(2)9-7-5-3-4-6-8-10/h3-9H,1-2H3/q+1.
What are the key properties of 7-chlorohepta-2,4,6-trienylidene(dimethyl)azanium?
7-chlorohepta-2,4,6-trienylidene(dimethyl)azanium has a molecular weight of 170.66 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chlorohepta-2,4,6-trienylidene(dimethyl)azanium is sourced from PubChem (CID 57308280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).