(4,6-dichloro-1,3,5-triazin-2-yl)-hexadecyl-dimethylazanium chloride

C21H39Cl3N4 — CID 21144311

IUPAC(4,6-dichloro-1,3,5-triazin-2-yl)-hexadecyl-dimethylazanium chloride
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)c1nc(Cl)nc(Cl)n1.[Cl-]
InChIInChI=1S/C21H39Cl2N4.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(2,3)21-25-19(22)24-20(23)26-21;/h4-18H2,1-3H3;1H/q+1;/p-1
InChIKeyKKHKUZJBBAABMU-UHFFFAOYSA-M
MW453.93 g/mol
LogP4.23
Rot. Bonds16

About (4,6-dichloro-1,3,5-triazin-2-yl)-hexadecyl-dimethylazanium chloride

(4,6-dichloro-1,3,5-triazin-2-yl)-hexadecyl-dimethylazanium chloride (PubChem CID 21144311) has the molecular formula C21H39Cl3N4 and a molecular weight of 453.93 g/mol. Its IUPAC name is (4,6-dichloro-1,3,5-triazin-2-yl)-hexadecyl-dimethylazanium chloride.

Molecular Properties

Compound Name(4,6-dichloro-1,3,5-triazin-2-yl)-hexadecyl-dimethylazanium chloride
PubChem CID21144311
Molecular FormulaC21H39Cl3N4
Molecular Weight453.93 g/mol
Exact Mass452.22
IUPAC Name(4,6-dichloro-1,3,5-triazin-2-yl)-hexadecyl-dimethylazanium chloride
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)c1nc(Cl)nc(Cl)n1.[Cl-]
InChIInChI=1S/C21H39Cl2N4.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(2,3)21-25-19(22)24-20(23)26-21;/h4-18H2,1-3H3;1H/q+1;/p-1
InChIKeyKKHKUZJBBAABMU-UHFFFAOYSA-M
XLogP4.23
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 54.23
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,6-dichloro-1,3,5-triazin-2-yl)-hexadecyl-dimethylazanium chloride?
The IUPAC name of (4,6-dichloro-1,3,5-triazin-2-yl)-hexadecyl-dimethylazanium chloride (CID 21144311) is (4,6-dichloro-1,3,5-triazin-2-yl)-hexadecyl-dimethylazanium chloride.
What is the SMILES notation for (4,6-dichloro-1,3,5-triazin-2-yl)-hexadecyl-dimethylazanium chloride?
The canonical SMILES for (4,6-dichloro-1,3,5-triazin-2-yl)-hexadecyl-dimethylazanium chloride is CCCCCCCCCCCCCCCC[N+](C)(C)c1nc(Cl)nc(Cl)n1.[Cl-].
What is the InChIKey of (4,6-dichloro-1,3,5-triazin-2-yl)-hexadecyl-dimethylazanium chloride?
The InChIKey is KKHKUZJBBAABMU-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H39Cl2N4.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(2,3)21-25-19(22)24-20(23)26-21;/h4-18H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (4,6-dichloro-1,3,5-triazin-2-yl)-hexadecyl-dimethylazanium chloride?
(4,6-dichloro-1,3,5-triazin-2-yl)-hexadecyl-dimethylazanium chloride has a molecular weight of 453.93 g/mol, XLogP of 4.23, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dichloro-1,3,5-triazin-2-yl)-hexadecyl-dimethylazanium chloride is sourced from PubChem (CID 21144311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).