[2-[4-(4-tert-butylphenyl)sulfonylphenoxy]-5-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]methyl-trimethylazanium

C39H50NO4S+ — CID 155151354

IUPAC[2-[4-(4-tert-butylphenyl)sulfonylphenoxy]-5-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]methyl-trimethylazanium
SMILESCC(C)(C)Oc1ccc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C(C)(C)C)cc4)cc3)c(C[N+](C)(C)C)c2)cc1
InChIInChI=1S/C39H50NO4S/c1-37(2,3)29-14-21-34(22-15-29)45(41,42)35-23-19-32(20-24-35)43-36-25-16-31(26-28(36)27-40(9,10)11)39(7,8)30-12-17-33(18-13-30)44-38(4,5)6/h12-26H,27H2,1-11H3/q+1
InChIKeyPKTITIXGUXOLOW-UHFFFAOYSA-N
MW628.90 g/mol
LogP9.32
Rot. Bonds9

About [2-[4-(4-tert-butylphenyl)sulfonylphenoxy]-5-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]methyl-trimethylazanium

[2-[4-(4-tert-butylphenyl)sulfonylphenoxy]-5-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]methyl-trimethylazanium (PubChem CID 155151354) has the molecular formula C39H50NO4S+ and a molecular weight of 628.90 g/mol. Its IUPAC name is [2-[4-(4-tert-butylphenyl)sulfonylphenoxy]-5-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]methyl-trimethylazanium.

Molecular Properties

Compound Name[2-[4-(4-tert-butylphenyl)sulfonylphenoxy]-5-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]methyl-trimethylazanium
PubChem CID155151354
Molecular FormulaC39H50NO4S+
Molecular Weight628.90 g/mol
Exact Mass628.35
IUPAC Name[2-[4-(4-tert-butylphenyl)sulfonylphenoxy]-5-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]methyl-trimethylazanium
SMILESCC(C)(C)Oc1ccc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C(C)(C)C)cc4)cc3)c(C[N+](C)(C)C)c2)cc1
InChIInChI=1S/C39H50NO4S/c1-37(2,3)29-14-21-34(22-15-29)45(41,42)35-23-19-32(20-24-35)43-36-25-16-31(26-28(36)27-40(9,10)11)39(7,8)30-12-17-33(18-13-30)44-38(4,5)6/h12-26H,27H2,1-11H3/q+1
InChIKeyPKTITIXGUXOLOW-UHFFFAOYSA-N
XLogP9.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.90
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-tert-butylphenyl)sulfonylphenoxy]-2-(chloromethyl)-4-[2-[3-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]benzene
CID 143966310
5-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]-2-[4-(4-tert-butylphenyl)sulfonylphenoxy]aniline
CID 145044874
1-methyl-4-[4-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene
CID 142408445
CID 123423696
CID 123423696
1-tert-butyl-4-[1-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenoxy]phenyl]ethyl]benzene
CID 155477330
4-[2-[4-[4-[4-[4-[2-(3,4-dimethoxyphenyl)propan-2-yl]-2-methoxyphenoxy]phenyl]sulfonylphenoxy]-3-methoxyphenyl]propan-2-yl]-1,2-dimethoxybenzene
CID 164841717
1-[4-(4-methoxyphenyl)sulfonylphenoxy]-4-[2-[4-[4-[4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylbenzene
CID 59409169
1-[(2-methylpropan-2-yl)oxy]-4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 153455633
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-4-[2-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-4-[4-(benzenesulfonyl)phenoxy]phenyl]propan-2-yl]phenol
CID 102453256
[5-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methylphenyl]propan-2-yl]-2-methylphenyl]methanesulfonic acid
CID 118441082
4-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-[(E)-prop-1-enyl]phenyl]propan-2-yl]-1-[4-[4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-2-prop-2-enylbenzene
CID 167424640
1-[4-(benzenesulfonyl)phenoxy]-4-[(2-methylpropan-2-yl)oxy]benzene
CID 155030070

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-tert-butylphenyl)sulfonylphenoxy]-5-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]methyl-trimethylazanium?
The IUPAC name of [2-[4-(4-tert-butylphenyl)sulfonylphenoxy]-5-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]methyl-trimethylazanium (CID 155151354) is [2-[4-(4-tert-butylphenyl)sulfonylphenoxy]-5-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]methyl-trimethylazanium.
What is the SMILES notation for [2-[4-(4-tert-butylphenyl)sulfonylphenoxy]-5-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]methyl-trimethylazanium?
The canonical SMILES for [2-[4-(4-tert-butylphenyl)sulfonylphenoxy]-5-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]methyl-trimethylazanium is CC(C)(C)Oc1ccc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C(C)(C)C)cc4)cc3)c(C[N+](C)(C)C)c2)cc1.
What is the InChIKey of [2-[4-(4-tert-butylphenyl)sulfonylphenoxy]-5-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]methyl-trimethylazanium?
The InChIKey is PKTITIXGUXOLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50NO4S/c1-37(2,3)29-14-21-34(22-15-29)45(41,42)35-23-19-32(20-24-35)43-36-25-16-31(26-28(36)27-40(9,10)11)39(7,8)30-12-17-33(18-13-30)44-38(4,5)6/h12-26H,27H2,1-11H3/q+1.
What are the key properties of [2-[4-(4-tert-butylphenyl)sulfonylphenoxy]-5-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]methyl-trimethylazanium?
[2-[4-(4-tert-butylphenyl)sulfonylphenoxy]-5-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]methyl-trimethylazanium has a molecular weight of 628.90 g/mol, XLogP of 9.32, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-tert-butylphenyl)sulfonylphenoxy]-5-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]methyl-trimethylazanium is sourced from PubChem (CID 155151354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).