18-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]octadecyl-trimethylazanium

C24H45Cl2N4O+ — CID 162714609

IUPAC18-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]octadecyl-trimethylazanium
SMILESC[N+](C)(C)CCCCCCCCCCCCCCCCCCOc1nc(Cl)nc(Cl)n1
InChIInChI=1S/C24H45Cl2N4O/c1-30(2,3)20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-31-24-28-22(25)27-23(26)29-24/h4-21H2,1-3H3/q+1
InChIKeyKLJMUJBXCPTNHS-UHFFFAOYSA-N
MW476.56 g/mol
LogP7.51
Rot. Bonds20

About 18-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]octadecyl-trimethylazanium

18-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]octadecyl-trimethylazanium (PubChem CID 162714609) has the molecular formula C24H45Cl2N4O+ and a molecular weight of 476.56 g/mol. Its IUPAC name is 18-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]octadecyl-trimethylazanium.

Molecular Properties

Compound Name18-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]octadecyl-trimethylazanium
PubChem CID162714609
Molecular FormulaC24H45Cl2N4O+
Molecular Weight476.56 g/mol
Exact Mass475.30
IUPAC Name18-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]octadecyl-trimethylazanium
SMILESC[N+](C)(C)CCCCCCCCCCCCCCCCCCOc1nc(Cl)nc(Cl)n1
InChIInChI=1S/C24H45Cl2N4O/c1-30(2,3)20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-31-24-28-22(25)27-23(26)29-24/h4-21H2,1-3H3/q+1
InChIKeyKLJMUJBXCPTNHS-UHFFFAOYSA-N
XLogP7.51
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.56
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 18-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]octadecyl-trimethylazanium?
The IUPAC name of 18-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]octadecyl-trimethylazanium (CID 162714609) is 18-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]octadecyl-trimethylazanium.
What is the SMILES notation for 18-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]octadecyl-trimethylazanium?
The canonical SMILES for 18-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]octadecyl-trimethylazanium is C[N+](C)(C)CCCCCCCCCCCCCCCCCCOc1nc(Cl)nc(Cl)n1.
What is the InChIKey of 18-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]octadecyl-trimethylazanium?
The InChIKey is KLJMUJBXCPTNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45Cl2N4O/c1-30(2,3)20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-31-24-28-22(25)27-23(26)29-24/h4-21H2,1-3H3/q+1.
What are the key properties of 18-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]octadecyl-trimethylazanium?
18-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]octadecyl-trimethylazanium has a molecular weight of 476.56 g/mol, XLogP of 7.51, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]octadecyl-trimethylazanium is sourced from PubChem (CID 162714609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).