[1-[2-(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)ethylamino]-2-(5-methyl-2-propan-2-ylphenoxy)ethyl] 4-methylbenzenesulfonate

C34H47NO6S — CID 57079205

IUPAC[1-[2-(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)ethylamino]-2-(5-methyl-2-propan-2-ylphenoxy)ethyl] 4-methylbenzenesulfonate
SMILESCOc1c(C)c(C)c(OC(C)C)c(C)c1CCNC(COc1cc(C)ccc1C(C)C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H47NO6S/c1-21(2)29-16-13-24(6)19-31(29)39-20-32(41-42(36,37)28-14-11-23(5)12-15-28)35-18-17-30-27(9)33(40-22(3)4)25(7)26(8)34(30)38-10/h11-16,19,21-22,32,35H,17-18,20H2,1-10H3
InChIKeyZPFROPHFHVVABN-UHFFFAOYSA-N
MW597.82 g/mol
LogP7.09
Rot. Bonds14

About [1-[2-(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)ethylamino]-2-(5-methyl-2-propan-2-ylphenoxy)ethyl] 4-methylbenzenesulfonate

[1-[2-(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)ethylamino]-2-(5-methyl-2-propan-2-ylphenoxy)ethyl] 4-methylbenzenesulfonate (PubChem CID 57079205) has the molecular formula C34H47NO6S and a molecular weight of 597.82 g/mol. Its IUPAC name is [1-[2-(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)ethylamino]-2-(5-methyl-2-propan-2-ylphenoxy)ethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-[2-(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)ethylamino]-2-(5-methyl-2-propan-2-ylphenoxy)ethyl] 4-methylbenzenesulfonate
PubChem CID57079205
Molecular FormulaC34H47NO6S
Molecular Weight597.82 g/mol
Exact Mass597.31
IUPAC Name[1-[2-(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)ethylamino]-2-(5-methyl-2-propan-2-ylphenoxy)ethyl] 4-methylbenzenesulfonate
SMILESCOc1c(C)c(C)c(OC(C)C)c(C)c1CCNC(COc1cc(C)ccc1C(C)C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H47NO6S/c1-21(2)29-16-13-24(6)19-31(29)39-20-32(41-42(36,37)28-14-11-23(5)12-15-28)35-18-17-30-27(9)33(40-22(3)4)25(7)26(8)34(30)38-10/h11-16,19,21-22,32,35H,17-18,20H2,1-10H3
InChIKeyZPFROPHFHVVABN-UHFFFAOYSA-N
XLogP7.09
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.82
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)ethylamino]-2-(5-methyl-2-propan-2-ylphenoxy)ethyl] 4-methylbenzenesulfonate?
The IUPAC name of [1-[2-(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)ethylamino]-2-(5-methyl-2-propan-2-ylphenoxy)ethyl] 4-methylbenzenesulfonate (CID 57079205) is [1-[2-(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)ethylamino]-2-(5-methyl-2-propan-2-ylphenoxy)ethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-[2-(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)ethylamino]-2-(5-methyl-2-propan-2-ylphenoxy)ethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-[2-(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)ethylamino]-2-(5-methyl-2-propan-2-ylphenoxy)ethyl] 4-methylbenzenesulfonate is COc1c(C)c(C)c(OC(C)C)c(C)c1CCNC(COc1cc(C)ccc1C(C)C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [1-[2-(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)ethylamino]-2-(5-methyl-2-propan-2-ylphenoxy)ethyl] 4-methylbenzenesulfonate?
The InChIKey is ZPFROPHFHVVABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47NO6S/c1-21(2)29-16-13-24(6)19-31(29)39-20-32(41-42(36,37)28-14-11-23(5)12-15-28)35-18-17-30-27(9)33(40-22(3)4)25(7)26(8)34(30)38-10/h11-16,19,21-22,32,35H,17-18,20H2,1-10H3.
What are the key properties of [1-[2-(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)ethylamino]-2-(5-methyl-2-propan-2-ylphenoxy)ethyl] 4-methylbenzenesulfonate?
[1-[2-(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)ethylamino]-2-(5-methyl-2-propan-2-ylphenoxy)ethyl] 4-methylbenzenesulfonate has a molecular weight of 597.82 g/mol, XLogP of 7.09, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)ethylamino]-2-(5-methyl-2-propan-2-ylphenoxy)ethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 57079205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).