[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-ethyl-formyl-(2-hydroxyethyl)azanium

C30H33N4O4+ — CID 135671164

IUPAC[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-ethyl-formyl-(2-hydroxyethyl)azanium
SMILESCC[N+](C=O)(CCO)Oc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(O)c1
InChIInChI=1S/C30H32N4O4/c1-6-34(18-36,13-14-35)38-23-9-12-26(27(37)17-23)30-32-28(24-10-7-19(2)15-21(24)4)31-29(33-30)25-11-8-20(3)16-22(25)5/h7-12,15-18,35H,6,13-14H2,1-5H3/p+1
InChIKeyBFFHXGLOHQKFAA-UHFFFAOYSA-O
MW513.62 g/mol
LogP5.09
Rot. Bonds9

About [4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-ethyl-formyl-(2-hydroxyethyl)azanium

[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-ethyl-formyl-(2-hydroxyethyl)azanium (PubChem CID 135671164) has the molecular formula C30H33N4O4+ and a molecular weight of 513.62 g/mol. Its IUPAC name is [4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-ethyl-formyl-(2-hydroxyethyl)azanium.

Molecular Properties

Compound Name[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-ethyl-formyl-(2-hydroxyethyl)azanium
PubChem CID135671164
Molecular FormulaC30H33N4O4+
Molecular Weight513.62 g/mol
Exact Mass513.25
IUPAC Name[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-ethyl-formyl-(2-hydroxyethyl)azanium
SMILESCC[N+](C=O)(CCO)Oc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(O)c1
InChIInChI=1S/C30H32N4O4/c1-6-34(18-36,13-14-35)38-23-9-12-26(27(37)17-23)30-32-28(24-10-7-19(2)15-21(24)4)31-29(33-30)25-11-8-20(3)16-22(25)5/h7-12,15-18,35H,6,13-14H2,1-5H3/p+1
InChIKeyBFFHXGLOHQKFAA-UHFFFAOYSA-O
XLogP5.09
TPSA105.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.62
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-ethyl-formyl-(2-hydroxyethyl)azanium?
The IUPAC name of [4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-ethyl-formyl-(2-hydroxyethyl)azanium (CID 135671164) is [4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-ethyl-formyl-(2-hydroxyethyl)azanium.
What is the SMILES notation for [4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-ethyl-formyl-(2-hydroxyethyl)azanium?
The canonical SMILES for [4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-ethyl-formyl-(2-hydroxyethyl)azanium is CC[N+](C=O)(CCO)Oc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(O)c1.
What is the InChIKey of [4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-ethyl-formyl-(2-hydroxyethyl)azanium?
The InChIKey is BFFHXGLOHQKFAA-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H32N4O4/c1-6-34(18-36,13-14-35)38-23-9-12-26(27(37)17-23)30-32-28(24-10-7-19(2)15-21(24)4)31-29(33-30)25-11-8-20(3)16-22(25)5/h7-12,15-18,35H,6,13-14H2,1-5H3/p+1.
What are the key properties of [4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-ethyl-formyl-(2-hydroxyethyl)azanium?
[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-ethyl-formyl-(2-hydroxyethyl)azanium has a molecular weight of 513.62 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-ethyl-formyl-(2-hydroxyethyl)azanium is sourced from PubChem (CID 135671164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).