[4-[2-hydroxy-4-[4-(trimethylazaniumyl)phenyl]butyl]phenyl]-trimethylazanium

C22H34N2O+2 — CID 24833518

IUPAC[4-[2-hydroxy-4-[4-(trimethylazaniumyl)phenyl]butyl]phenyl]-trimethylazanium
SMILESC[N+](C)(C)c1ccc(CCC(O)Cc2ccc([N+](C)(C)C)cc2)cc1
InChIInChI=1S/C22H34N2O/c1-23(2,3)20-12-7-18(8-13-20)11-16-22(25)17-19-9-14-21(15-10-19)24(4,5)6/h7-10,12-15,22,25H,11,16-17H2,1-6H3/q+2
InChIKeyUGZDAYWZKWMYAI-UHFFFAOYSA-N
MW342.53 g/mol
LogP3.62
Rot. Bonds7

About [4-[2-hydroxy-4-[4-(trimethylazaniumyl)phenyl]butyl]phenyl]-trimethylazanium

[4-[2-hydroxy-4-[4-(trimethylazaniumyl)phenyl]butyl]phenyl]-trimethylazanium (PubChem CID 24833518) has the molecular formula C22H34N2O+2 and a molecular weight of 342.53 g/mol. Its IUPAC name is [4-[2-hydroxy-4-[4-(trimethylazaniumyl)phenyl]butyl]phenyl]-trimethylazanium.

Molecular Properties

Compound Name[4-[2-hydroxy-4-[4-(trimethylazaniumyl)phenyl]butyl]phenyl]-trimethylazanium
PubChem CID24833518
Molecular FormulaC22H34N2O+2
Molecular Weight342.53 g/mol
Exact Mass342.27
IUPAC Name[4-[2-hydroxy-4-[4-(trimethylazaniumyl)phenyl]butyl]phenyl]-trimethylazanium
SMILESC[N+](C)(C)c1ccc(CCC(O)Cc2ccc([N+](C)(C)C)cc2)cc1
InChIInChI=1S/C22H34N2O/c1-23(2,3)20-12-7-18(8-13-20)11-16-22(25)17-19-9-14-21(15-10-19)24(4,5)6/h7-10,12-15,22,25H,11,16-17H2,1-6H3/q+2
InChIKeyUGZDAYWZKWMYAI-UHFFFAOYSA-N
XLogP3.62
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.53
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1,4-bis(4-methylphenyl)butan-2-ol
CID 63016226
4-[3-hydroxy-4-(4-hydroxyphenyl)butyl]phenol
CID 66690172
1-(4-iodophenyl)-4-(4-methoxyphenyl)butan-2-ol
CID 115802735
1-(4-bromophenyl)-4-(4-methoxyphenyl)butan-2-ol
CID 63015995
1-(4-iodophenyl)pentan-2-ol
CID 65476847
1-(4-ethylphenyl)-4-(2-methylphenyl)butan-2-ol
CID 105080198
1-(4-methylphenyl)-5-phenylpentan-2-ol
CID 62606393
4-(3-methylphenyl)-1-phenylbutan-2-ol
CID 63016612
1-(4-methoxyphenyl)pentan-2-ol
CID 61375325
1,6-diphenylhexane-2,5-diol
CID 15072586
4-(4-methoxyphenyl)-1-thiophen-3-ylbutan-2-ol
CID 63016896
1-amino-4-(4-propylphenyl)butan-2-ol
CID 83921571

Frequently Asked Questions

What is the IUPAC name of [4-[2-hydroxy-4-[4-(trimethylazaniumyl)phenyl]butyl]phenyl]-trimethylazanium?
The IUPAC name of [4-[2-hydroxy-4-[4-(trimethylazaniumyl)phenyl]butyl]phenyl]-trimethylazanium (CID 24833518) is [4-[2-hydroxy-4-[4-(trimethylazaniumyl)phenyl]butyl]phenyl]-trimethylazanium.
What is the SMILES notation for [4-[2-hydroxy-4-[4-(trimethylazaniumyl)phenyl]butyl]phenyl]-trimethylazanium?
The canonical SMILES for [4-[2-hydroxy-4-[4-(trimethylazaniumyl)phenyl]butyl]phenyl]-trimethylazanium is C[N+](C)(C)c1ccc(CCC(O)Cc2ccc([N+](C)(C)C)cc2)cc1.
What is the InChIKey of [4-[2-hydroxy-4-[4-(trimethylazaniumyl)phenyl]butyl]phenyl]-trimethylazanium?
The InChIKey is UGZDAYWZKWMYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O/c1-23(2,3)20-12-7-18(8-13-20)11-16-22(25)17-19-9-14-21(15-10-19)24(4,5)6/h7-10,12-15,22,25H,11,16-17H2,1-6H3/q+2.
What are the key properties of [4-[2-hydroxy-4-[4-(trimethylazaniumyl)phenyl]butyl]phenyl]-trimethylazanium?
[4-[2-hydroxy-4-[4-(trimethylazaniumyl)phenyl]butyl]phenyl]-trimethylazanium has a molecular weight of 342.53 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-hydroxy-4-[4-(trimethylazaniumyl)phenyl]butyl]phenyl]-trimethylazanium is sourced from PubChem (CID 24833518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).