tributyl-[4-[3-(2-hydroxyphenyl)phenyl]butyl]azanium

C28H44NO+ — CID 145055576

IUPACtributyl-[4-[3-(2-hydroxyphenyl)phenyl]butyl]azanium
SMILESCCCC[N+](CCCC)(CCCC)CCCCc1cccc(-c2ccccc2O)c1
InChIInChI=1S/C28H43NO/c1-4-7-20-29(21-8-5-2,22-9-6-3)23-13-12-15-25-16-14-17-26(24-25)27-18-10-11-19-28(27)30/h10-11,14,16-19,24H,4-9,12-13,15,20-23H2,1-3H3/p+1
InChIKeyLZUPFPUHQNIHOX-UHFFFAOYSA-O
MW410.67 g/mol
LogP7.60
Rot. Bonds15

About tributyl-[4-[3-(2-hydroxyphenyl)phenyl]butyl]azanium

tributyl-[4-[3-(2-hydroxyphenyl)phenyl]butyl]azanium (PubChem CID 145055576) has the molecular formula C28H44NO+ and a molecular weight of 410.67 g/mol. Its IUPAC name is tributyl-[4-[3-(2-hydroxyphenyl)phenyl]butyl]azanium.

Molecular Properties

Compound Nametributyl-[4-[3-(2-hydroxyphenyl)phenyl]butyl]azanium
PubChem CID145055576
Molecular FormulaC28H44NO+
Molecular Weight410.67 g/mol
Exact Mass410.34
IUPAC Nametributyl-[4-[3-(2-hydroxyphenyl)phenyl]butyl]azanium
SMILESCCCC[N+](CCCC)(CCCC)CCCCc1cccc(-c2ccccc2O)c1
InChIInChI=1S/C28H43NO/c1-4-7-20-29(21-8-5-2,22-9-6-3)23-13-12-15-25-16-14-17-26(24-25)27-18-10-11-19-28(27)30/h10-11,14,16-19,24H,4-9,12-13,15,20-23H2,1-3H3/p+1
InChIKeyLZUPFPUHQNIHOX-UHFFFAOYSA-O
XLogP7.60
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.67
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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Related Compounds

4-pentyl-2-phenylphenol
CID 154147556
1-hexyl-3-(2-propan-2-ylphenyl)benzene
CID 173321287
1-butyl-2-(3-butylphenyl)benzene
CID 142022154
4-hexyl-2-(2-hydroxyphenyl)phenol
CID 139699928
3-(4-pentylphenyl)benzene-1,2-diol
CID 70366115
1-bromo-4-octyl-2-(3-octylphenyl)benzene
CID 141358337
1-butyl-3-(4-pentylphenyl)benzene
CID 123269594
1,3-di(tetradecyl)benzene
CID 91053224
4-(3-butylphenyl)-2,6-dimethylphenol
CID 157070879
3-hentriacontylphenol
CID 101292722
3-octacosylphenol
CID 101292719
trihexyl(3-phenylpropyl)azanium hydroxide
CID 175394701

Frequently Asked Questions

What is the IUPAC name of tributyl-[4-[3-(2-hydroxyphenyl)phenyl]butyl]azanium?
The IUPAC name of tributyl-[4-[3-(2-hydroxyphenyl)phenyl]butyl]azanium (CID 145055576) is tributyl-[4-[3-(2-hydroxyphenyl)phenyl]butyl]azanium.
What is the SMILES notation for tributyl-[4-[3-(2-hydroxyphenyl)phenyl]butyl]azanium?
The canonical SMILES for tributyl-[4-[3-(2-hydroxyphenyl)phenyl]butyl]azanium is CCCC[N+](CCCC)(CCCC)CCCCc1cccc(-c2ccccc2O)c1.
What is the InChIKey of tributyl-[4-[3-(2-hydroxyphenyl)phenyl]butyl]azanium?
The InChIKey is LZUPFPUHQNIHOX-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H43NO/c1-4-7-20-29(21-8-5-2,22-9-6-3)23-13-12-15-25-16-14-17-26(24-25)27-18-10-11-19-28(27)30/h10-11,14,16-19,24H,4-9,12-13,15,20-23H2,1-3H3/p+1.
What are the key properties of tributyl-[4-[3-(2-hydroxyphenyl)phenyl]butyl]azanium?
tributyl-[4-[3-(2-hydroxyphenyl)phenyl]butyl]azanium has a molecular weight of 410.67 g/mol, XLogP of 7.60, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[4-[3-(2-hydroxyphenyl)phenyl]butyl]azanium is sourced from PubChem (CID 145055576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).