4-(6-chloropyridazin-3-yl)-1,1-dimethyl-1,4-diazepan-1-ium

C11H18ClN4+ — CID 6418932

IUPAC4-(6-chloropyridazin-3-yl)-1,1-dimethyl-1,4-diazepan-1-ium
SMILESC[N+]1(C)CCCN(c2ccc(Cl)nn2)CC1
InChIInChI=1S/C11H18ClN4/c1-16(2)8-3-6-15(7-9-16)11-5-4-10(12)13-14-11/h4-5H,3,6-9H2,1-2H3/q+1
InChIKeyNLFWMGSRIXQHBL-UHFFFAOYSA-N
MW241.75 g/mol
LogP1.42
Rot. Bonds1

About 4-(6-chloropyridazin-3-yl)-1,1-dimethyl-1,4-diazepan-1-ium

4-(6-chloropyridazin-3-yl)-1,1-dimethyl-1,4-diazepan-1-ium (PubChem CID 6418932) has the molecular formula C11H18ClN4+ and a molecular weight of 241.75 g/mol. Its IUPAC name is 4-(6-chloropyridazin-3-yl)-1,1-dimethyl-1,4-diazepan-1-ium.

Molecular Properties

Compound Name4-(6-chloropyridazin-3-yl)-1,1-dimethyl-1,4-diazepan-1-ium
PubChem CID6418932
Molecular FormulaC11H18ClN4+
Molecular Weight241.75 g/mol
Exact Mass241.12
IUPAC Name4-(6-chloropyridazin-3-yl)-1,1-dimethyl-1,4-diazepan-1-ium
SMILESC[N+]1(C)CCCN(c2ccc(Cl)nn2)CC1
InChIInChI=1S/C11H18ClN4/c1-16(2)8-3-6-15(7-9-16)11-5-4-10(12)13-14-11/h4-5H,3,6-9H2,1-2H3/q+1
InChIKeyNLFWMGSRIXQHBL-UHFFFAOYSA-N
XLogP1.42
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.75
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-Chloro-6-(1-piperazinyl)pyridazine
CID 5294926
3-Chloro-6-(1-piperidinyl)pyridazine
CID 558392
3-(6-Chloropyridazin-3-yl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 10198922
3-Chloro-6-(4-methylpiperazin-1-yl)pyridazine
CID 7098865
1-(3-Chloro-6-pyridazinyl)-homopiperazine
CID 10104631
6-chloro-N,N-dimethylpyridazin-3-amine
CID 252474
3-Chloro-6-(1-pyrrolidinyl)pyridazine
CID 7020363
3-Chloro-6-(4,4-dimethylpiperazin-4-ium-1-yl)pyridazine
CID 6418933
1-(6-Chloropyridazin-3-yl)azepane
CID 6401290
(1S,4S)-2-(6-chloropyridazin-3-yl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane
CID 10082372
(1R,4R)-2-(6-chloropyridazin-3-yl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane
CID 10443633
1-(6-Chloropyridazin-3-yl)-4-methyl-1,4-diazepane
CID 11770177

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloropyridazin-3-yl)-1,1-dimethyl-1,4-diazepan-1-ium?
The IUPAC name of 4-(6-chloropyridazin-3-yl)-1,1-dimethyl-1,4-diazepan-1-ium (CID 6418932) is 4-(6-chloropyridazin-3-yl)-1,1-dimethyl-1,4-diazepan-1-ium.
What is the SMILES notation for 4-(6-chloropyridazin-3-yl)-1,1-dimethyl-1,4-diazepan-1-ium?
The canonical SMILES for 4-(6-chloropyridazin-3-yl)-1,1-dimethyl-1,4-diazepan-1-ium is C[N+]1(C)CCCN(c2ccc(Cl)nn2)CC1.
What is the InChIKey of 4-(6-chloropyridazin-3-yl)-1,1-dimethyl-1,4-diazepan-1-ium?
The InChIKey is NLFWMGSRIXQHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN4/c1-16(2)8-3-6-15(7-9-16)11-5-4-10(12)13-14-11/h4-5H,3,6-9H2,1-2H3/q+1.
What are the key properties of 4-(6-chloropyridazin-3-yl)-1,1-dimethyl-1,4-diazepan-1-ium?
4-(6-chloropyridazin-3-yl)-1,1-dimethyl-1,4-diazepan-1-ium has a molecular weight of 241.75 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloropyridazin-3-yl)-1,1-dimethyl-1,4-diazepan-1-ium is sourced from PubChem (CID 6418932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).