4,6-dimethyl-2-(6-pyridin-1-ium-1-ylhexylsulfanyl)pyrimidine bromide

C17H24BrN3S — CID 13223190

IUPAC4,6-dimethyl-2-(6-pyridin-1-ium-1-ylhexylsulfanyl)pyrimidine bromide
SMILESCc1cc(C)nc(SCCCCCC[n+]2ccccc2)n1.[Br-]
InChIInChI=1S/C17H24N3S.BrH/c1-15-14-16(2)19-17(18-15)21-13-9-4-3-6-10-20-11-7-5-8-12-20;/h5,7-8,11-12,14H,3-4,6,9-10,13H2,1-2H3;1H/q+1;/p-1
InChIKeyDEKGQHJBZZDAKL-UHFFFAOYSA-M
MW382.37 g/mol
LogP0.74
Rot. Bonds8

About 4,6-dimethyl-2-(6-pyridin-1-ium-1-ylhexylsulfanyl)pyrimidine bromide

4,6-dimethyl-2-(6-pyridin-1-ium-1-ylhexylsulfanyl)pyrimidine bromide (PubChem CID 13223190) has the molecular formula C17H24BrN3S and a molecular weight of 382.37 g/mol. Its IUPAC name is 4,6-dimethyl-2-(6-pyridin-1-ium-1-ylhexylsulfanyl)pyrimidine bromide.

Molecular Properties

Compound Name4,6-dimethyl-2-(6-pyridin-1-ium-1-ylhexylsulfanyl)pyrimidine bromide
PubChem CID13223190
Molecular FormulaC17H24BrN3S
Molecular Weight382.37 g/mol
Exact Mass381.09
IUPAC Name4,6-dimethyl-2-(6-pyridin-1-ium-1-ylhexylsulfanyl)pyrimidine bromide
SMILESCc1cc(C)nc(SCCCCCC[n+]2ccccc2)n1.[Br-]
InChIInChI=1S/C17H24N3S.BrH/c1-15-14-16(2)19-17(18-15)21-13-9-4-3-6-10-20-11-7-5-8-12-20;/h5,7-8,11-12,14H,3-4,6,9-10,13H2,1-2H3;1H/q+1;/p-1
InChIKeyDEKGQHJBZZDAKL-UHFFFAOYSA-M
XLogP0.74
TPSA29.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-(6-pyridin-1-ium-1-ylhexylsulfanyl)pyrimidine bromide?
The IUPAC name of 4,6-dimethyl-2-(6-pyridin-1-ium-1-ylhexylsulfanyl)pyrimidine bromide (CID 13223190) is 4,6-dimethyl-2-(6-pyridin-1-ium-1-ylhexylsulfanyl)pyrimidine bromide.
What is the SMILES notation for 4,6-dimethyl-2-(6-pyridin-1-ium-1-ylhexylsulfanyl)pyrimidine bromide?
The canonical SMILES for 4,6-dimethyl-2-(6-pyridin-1-ium-1-ylhexylsulfanyl)pyrimidine bromide is Cc1cc(C)nc(SCCCCCC[n+]2ccccc2)n1.[Br-].
What is the InChIKey of 4,6-dimethyl-2-(6-pyridin-1-ium-1-ylhexylsulfanyl)pyrimidine bromide?
The InChIKey is DEKGQHJBZZDAKL-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H24N3S.BrH/c1-15-14-16(2)19-17(18-15)21-13-9-4-3-6-10-20-11-7-5-8-12-20;/h5,7-8,11-12,14H,3-4,6,9-10,13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 4,6-dimethyl-2-(6-pyridin-1-ium-1-ylhexylsulfanyl)pyrimidine bromide?
4,6-dimethyl-2-(6-pyridin-1-ium-1-ylhexylsulfanyl)pyrimidine bromide has a molecular weight of 382.37 g/mol, XLogP of 0.74, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-(6-pyridin-1-ium-1-ylhexylsulfanyl)pyrimidine bromide is sourced from PubChem (CID 13223190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).