[2-hydroxy-5-[2-[4-[1-[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]-2-methylpropan-2-yl]phenyl]-2-methylpropyl]phenyl]methyl-trimethylazanium

C34H50N2O2+2 — CID 101418341

IUPAC[2-hydroxy-5-[2-[4-[1-[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]-2-methylpropan-2-yl]phenyl]-2-methylpropyl]phenyl]methyl-trimethylazanium
SMILESCC(C)(Cc1ccc(O)c(C[N+](C)(C)C)c1)c1ccc(C(C)(C)Cc2ccc(O)c(C[N+](C)(C)C)c2)cc1
InChIInChI=1S/C34H48N2O2/c1-33(2,21-25-11-17-31(37)27(19-25)23-35(5,6)7)29-13-15-30(16-14-29)34(3,4)22-26-12-18-32(38)28(20-26)24-36(8,9)10/h11-20H,21-24H2,1-10H3/p+2
InChIKeyIBQSJMGKZKJUNL-UHFFFAOYSA-P
MW518.79 g/mol
LogP6.55
Rot. Bonds10

About [2-hydroxy-5-[2-[4-[1-[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]-2-methylpropan-2-yl]phenyl]-2-methylpropyl]phenyl]methyl-trimethylazanium

[2-hydroxy-5-[2-[4-[1-[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]-2-methylpropan-2-yl]phenyl]-2-methylpropyl]phenyl]methyl-trimethylazanium (PubChem CID 101418341) has the molecular formula C34H50N2O2+2 and a molecular weight of 518.79 g/mol. Its IUPAC name is [2-hydroxy-5-[2-[4-[1-[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]-2-methylpropan-2-yl]phenyl]-2-methylpropyl]phenyl]methyl-trimethylazanium.

Molecular Properties

Compound Name[2-hydroxy-5-[2-[4-[1-[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]-2-methylpropan-2-yl]phenyl]-2-methylpropyl]phenyl]methyl-trimethylazanium
PubChem CID101418341
Molecular FormulaC34H50N2O2+2
Molecular Weight518.79 g/mol
Exact Mass518.39
IUPAC Name[2-hydroxy-5-[2-[4-[1-[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]-2-methylpropan-2-yl]phenyl]-2-methylpropyl]phenyl]methyl-trimethylazanium
SMILESCC(C)(Cc1ccc(O)c(C[N+](C)(C)C)c1)c1ccc(C(C)(C)Cc2ccc(O)c(C[N+](C)(C)C)c2)cc1
InChIInChI=1S/C34H48N2O2/c1-33(2,21-25-11-17-31(37)27(19-25)23-35(5,6)7)29-13-15-30(16-14-29)34(3,4)22-26-12-18-32(38)28(20-26)24-36(8,9)10/h11-20H,21-24H2,1-10H3/p+2
InChIKeyIBQSJMGKZKJUNL-UHFFFAOYSA-P
XLogP6.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.79
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-5-[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]phenyl]methyl-trimethylazanium iodide
CID 11503471
N,N-dimethylcarbamate;[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl-trimethylazanium;bromide
CID 23622316
(2-hydroxy-5-methoxyphenyl)methyl-trimethylazanium iodide
CID 56773565
4-[2-(4-ethylphenyl)-2-methylpropyl]phenol
CID 67225480
2-(2-aminoethyl)-4-(2,2-dimethylpropyl)phenol
CID 117296802
4-[2-[4-(aminomethyl)phenyl]-2-methylpropyl]phenol
CID 174702747
(3-hydroxynaphthalen-2-yl)methyl-trimethylazanium
CID 90780191
4-[2-(4-heptylphenyl)-2-methylpropyl]phenol
CID 67225424
(5-tert-butyl-2-hydroxyphenyl)-trimethylazanium
CID 23621756
2-(2-amino-2-methylpropyl)-4-tert-butylphenol
CID 117317076
2-ethyl-4-(2-methylbutan-2-yl)phenol
CID 13132257
4-tert-butyl-2-[2-[(5-tert-butyl-2-hydroxyphenyl)methyl]prop-2-enyl]phenol
CID 15322598

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-5-[2-[4-[1-[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]-2-methylpropan-2-yl]phenyl]-2-methylpropyl]phenyl]methyl-trimethylazanium?
The IUPAC name of [2-hydroxy-5-[2-[4-[1-[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]-2-methylpropan-2-yl]phenyl]-2-methylpropyl]phenyl]methyl-trimethylazanium (CID 101418341) is [2-hydroxy-5-[2-[4-[1-[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]-2-methylpropan-2-yl]phenyl]-2-methylpropyl]phenyl]methyl-trimethylazanium.
What is the SMILES notation for [2-hydroxy-5-[2-[4-[1-[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]-2-methylpropan-2-yl]phenyl]-2-methylpropyl]phenyl]methyl-trimethylazanium?
The canonical SMILES for [2-hydroxy-5-[2-[4-[1-[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]-2-methylpropan-2-yl]phenyl]-2-methylpropyl]phenyl]methyl-trimethylazanium is CC(C)(Cc1ccc(O)c(C[N+](C)(C)C)c1)c1ccc(C(C)(C)Cc2ccc(O)c(C[N+](C)(C)C)c2)cc1.
What is the InChIKey of [2-hydroxy-5-[2-[4-[1-[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]-2-methylpropan-2-yl]phenyl]-2-methylpropyl]phenyl]methyl-trimethylazanium?
The InChIKey is IBQSJMGKZKJUNL-UHFFFAOYSA-P. The full InChI is InChI=1S/C34H48N2O2/c1-33(2,21-25-11-17-31(37)27(19-25)23-35(5,6)7)29-13-15-30(16-14-29)34(3,4)22-26-12-18-32(38)28(20-26)24-36(8,9)10/h11-20H,21-24H2,1-10H3/p+2.
What are the key properties of [2-hydroxy-5-[2-[4-[1-[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]-2-methylpropan-2-yl]phenyl]-2-methylpropyl]phenyl]methyl-trimethylazanium?
[2-hydroxy-5-[2-[4-[1-[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]-2-methylpropan-2-yl]phenyl]-2-methylpropyl]phenyl]methyl-trimethylazanium has a molecular weight of 518.79 g/mol, XLogP of 6.55, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-5-[2-[4-[1-[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]-2-methylpropan-2-yl]phenyl]-2-methylpropyl]phenyl]methyl-trimethylazanium is sourced from PubChem (CID 101418341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).