1-(3-chlorohexyl)pyridin-1-ium chloride

C11H17Cl2N — CID 70622307

IUPAC1-(3-chlorohexyl)pyridin-1-ium chloride
SMILESCCCC(Cl)CC[n+]1ccccc1.[Cl-]
InChIInChI=1S/C11H17ClN.ClH/c1-2-6-11(12)7-10-13-8-4-3-5-9-13;/h3-5,8-9,11H,2,6-7,10H2,1H3;1H/q+1;/p-1
InChIKeyZZLDNOOBMDHKHH-UHFFFAOYSA-M
MW234.17 g/mol
LogP-0.22
Rot. Bonds5

About 1-(3-chlorohexyl)pyridin-1-ium chloride

1-(3-chlorohexyl)pyridin-1-ium chloride (PubChem CID 70622307) has the molecular formula C11H17Cl2N and a molecular weight of 234.17 g/mol. Its IUPAC name is 1-(3-chlorohexyl)pyridin-1-ium chloride.

Molecular Properties

Compound Name1-(3-chlorohexyl)pyridin-1-ium chloride
PubChem CID70622307
Molecular FormulaC11H17Cl2N
Molecular Weight234.17 g/mol
Exact Mass233.07
IUPAC Name1-(3-chlorohexyl)pyridin-1-ium chloride
SMILESCCCC(Cl)CC[n+]1ccccc1.[Cl-]
InChIInChI=1S/C11H17ClN.ClH/c1-2-6-11(12)7-10-13-8-4-3-5-9-13;/h3-5,8-9,11H,2,6-7,10H2,1H3;1H/q+1;/p-1
InChIKeyZZLDNOOBMDHKHH-UHFFFAOYSA-M
XLogP-0.22
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.17
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorohexyl)pyridin-1-ium chloride?
The IUPAC name of 1-(3-chlorohexyl)pyridin-1-ium chloride (CID 70622307) is 1-(3-chlorohexyl)pyridin-1-ium chloride.
What is the SMILES notation for 1-(3-chlorohexyl)pyridin-1-ium chloride?
The canonical SMILES for 1-(3-chlorohexyl)pyridin-1-ium chloride is CCCC(Cl)CC[n+]1ccccc1.[Cl-].
What is the InChIKey of 1-(3-chlorohexyl)pyridin-1-ium chloride?
The InChIKey is ZZLDNOOBMDHKHH-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H17ClN.ClH/c1-2-6-11(12)7-10-13-8-4-3-5-9-13;/h3-5,8-9,11H,2,6-7,10H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(3-chlorohexyl)pyridin-1-ium chloride?
1-(3-chlorohexyl)pyridin-1-ium chloride has a molecular weight of 234.17 g/mol, XLogP of -0.22, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorohexyl)pyridin-1-ium chloride is sourced from PubChem (CID 70622307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).