(4,6-dichloro-1,3,5-triazin-2-yl)-dimethyl-octadecylazanium chloride

C23H43Cl3N4 — CID 21144312

IUPAC(4,6-dichloro-1,3,5-triazin-2-yl)-dimethyl-octadecylazanium chloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)c1nc(Cl)nc(Cl)n1.[Cl-]
InChIInChI=1S/C23H43Cl2N4.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(2,3)23-27-21(24)26-22(25)28-23;/h4-20H2,1-3H3;1H/q+1;/p-1
InChIKeyZVLUFKQVHQLEII-UHFFFAOYSA-M
MW481.98 g/mol
LogP5.01
Rot. Bonds18

About (4,6-dichloro-1,3,5-triazin-2-yl)-dimethyl-octadecylazanium chloride

(4,6-dichloro-1,3,5-triazin-2-yl)-dimethyl-octadecylazanium chloride (PubChem CID 21144312) has the molecular formula C23H43Cl3N4 and a molecular weight of 481.98 g/mol. Its IUPAC name is (4,6-dichloro-1,3,5-triazin-2-yl)-dimethyl-octadecylazanium chloride.

Molecular Properties

Compound Name(4,6-dichloro-1,3,5-triazin-2-yl)-dimethyl-octadecylazanium chloride
PubChem CID21144312
Molecular FormulaC23H43Cl3N4
Molecular Weight481.98 g/mol
Exact Mass480.26
IUPAC Name(4,6-dichloro-1,3,5-triazin-2-yl)-dimethyl-octadecylazanium chloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)c1nc(Cl)nc(Cl)n1.[Cl-]
InChIInChI=1S/C23H43Cl2N4.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(2,3)23-27-21(24)26-22(25)28-23;/h4-20H2,1-3H3;1H/q+1;/p-1
InChIKeyZVLUFKQVHQLEII-UHFFFAOYSA-M
XLogP5.01
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.98
LogP ≤ 55.01
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)-dimethyl-octadecylazanium chloride?
The IUPAC name of (4,6-dichloro-1,3,5-triazin-2-yl)-dimethyl-octadecylazanium chloride (CID 21144312) is (4,6-dichloro-1,3,5-triazin-2-yl)-dimethyl-octadecylazanium chloride.
What is the SMILES notation for (4,6-dichloro-1,3,5-triazin-2-yl)-dimethyl-octadecylazanium chloride?
The canonical SMILES for (4,6-dichloro-1,3,5-triazin-2-yl)-dimethyl-octadecylazanium chloride is CCCCCCCCCCCCCCCCCC[N+](C)(C)c1nc(Cl)nc(Cl)n1.[Cl-].
What is the InChIKey of (4,6-dichloro-1,3,5-triazin-2-yl)-dimethyl-octadecylazanium chloride?
The InChIKey is ZVLUFKQVHQLEII-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H43Cl2N4.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(2,3)23-27-21(24)26-22(25)28-23;/h4-20H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (4,6-dichloro-1,3,5-triazin-2-yl)-dimethyl-octadecylazanium chloride?
(4,6-dichloro-1,3,5-triazin-2-yl)-dimethyl-octadecylazanium chloride has a molecular weight of 481.98 g/mol, XLogP of 5.01, 18 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)-dimethyl-octadecylazanium chloride is sourced from PubChem (CID 21144312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).