3,5-dimethylpyridine;4-(3,5-dimethylpyridin-1-ium-1-yl)-3,5-dimethylpyridine;chloride

C21H26ClN3 — CID 67363572

IUPAC3,5-dimethylpyridine;4-(3,5-dimethylpyridin-1-ium-1-yl)-3,5-dimethylpyridine;chloride
SMILESCc1cc(C)c[n+](-c2c(C)cncc2C)c1.Cc1cncc(C)c1.[Cl-]
InChIInChI=1S/C14H17N2.C7H9N.ClH/c1-10-5-11(2)9-16(8-10)14-12(3)6-15-7-13(14)4;1-6-3-7(2)5-8-4-6;/h5-9H,1-4H3;3-5H,1-2H3;1H/q+1;;/p-1
InChIKeyGRXMVNSJIGGJCF-UHFFFAOYSA-M
MW355.91 g/mol
LogP1.29
Rot. Bonds1

About 3,5-dimethylpyridine;4-(3,5-dimethylpyridin-1-ium-1-yl)-3,5-dimethylpyridine;chloride

3,5-dimethylpyridine;4-(3,5-dimethylpyridin-1-ium-1-yl)-3,5-dimethylpyridine;chloride (PubChem CID 67363572) has the molecular formula C21H26ClN3 and a molecular weight of 355.91 g/mol. Its IUPAC name is 3,5-dimethylpyridine;4-(3,5-dimethylpyridin-1-ium-1-yl)-3,5-dimethylpyridine;chloride.

Molecular Properties

Compound Name3,5-dimethylpyridine;4-(3,5-dimethylpyridin-1-ium-1-yl)-3,5-dimethylpyridine;chloride
PubChem CID67363572
Molecular FormulaC21H26ClN3
Molecular Weight355.91 g/mol
Exact Mass355.18
IUPAC Name3,5-dimethylpyridine;4-(3,5-dimethylpyridin-1-ium-1-yl)-3,5-dimethylpyridine;chloride
SMILESCc1cc(C)c[n+](-c2c(C)cncc2C)c1.Cc1cncc(C)c1.[Cl-]
InChIInChI=1S/C14H17N2.C7H9N.ClH/c1-10-5-11(2)9-16(8-10)14-12(3)6-15-7-13(14)4;1-6-3-7(2)5-8-4-6;/h5-9H,1-4H3;3-5H,1-2H3;1H/q+1;;/p-1
InChIKeyGRXMVNSJIGGJCF-UHFFFAOYSA-M
XLogP1.29
TPSA29.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.91
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethylpyridine;4-(3,5-dimethylpyridin-1-ium-1-yl)-3,5-dimethylpyridine;chloride?
The IUPAC name of 3,5-dimethylpyridine;4-(3,5-dimethylpyridin-1-ium-1-yl)-3,5-dimethylpyridine;chloride (CID 67363572) is 3,5-dimethylpyridine;4-(3,5-dimethylpyridin-1-ium-1-yl)-3,5-dimethylpyridine;chloride.
What is the SMILES notation for 3,5-dimethylpyridine;4-(3,5-dimethylpyridin-1-ium-1-yl)-3,5-dimethylpyridine;chloride?
The canonical SMILES for 3,5-dimethylpyridine;4-(3,5-dimethylpyridin-1-ium-1-yl)-3,5-dimethylpyridine;chloride is Cc1cc(C)c[n+](-c2c(C)cncc2C)c1.Cc1cncc(C)c1.[Cl-].
What is the InChIKey of 3,5-dimethylpyridine;4-(3,5-dimethylpyridin-1-ium-1-yl)-3,5-dimethylpyridine;chloride?
The InChIKey is GRXMVNSJIGGJCF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H17N2.C7H9N.ClH/c1-10-5-11(2)9-16(8-10)14-12(3)6-15-7-13(14)4;1-6-3-7(2)5-8-4-6;/h5-9H,1-4H3;3-5H,1-2H3;1H/q+1;;/p-1.
What are the key properties of 3,5-dimethylpyridine;4-(3,5-dimethylpyridin-1-ium-1-yl)-3,5-dimethylpyridine;chloride?
3,5-dimethylpyridine;4-(3,5-dimethylpyridin-1-ium-1-yl)-3,5-dimethylpyridine;chloride has a molecular weight of 355.91 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethylpyridine;4-(3,5-dimethylpyridin-1-ium-1-yl)-3,5-dimethylpyridine;chloride is sourced from PubChem (CID 67363572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).