[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[2-(4-propan-2-yloxyphenyl)acetyl]oxyphenyl] 7,7-dimethyloctanoate;methanesulfonic acid

C34H53NO9S — CID 88755115

IUPAC[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[2-(4-propan-2-yloxyphenyl)acetyl]oxyphenyl] 7,7-dimethyloctanoate;methanesulfonic acid
SMILESCC(C)Oc1ccc(CC(=O)Oc2cc(C(O)CNC(C)(C)C)ccc2OC(=O)CCCCCC(C)(C)C)cc1.CS(=O)(=O)O
InChIInChI=1S/C33H49NO6.CH4O3S/c1-23(2)38-26-16-13-24(14-17-26)20-31(37)40-29-21-25(27(35)22-34-33(6,7)8)15-18-28(29)39-30(36)12-10-9-11-19-32(3,4)5;1-5(2,3)4/h13-18,21,23,27,34-35H,9-12,19-20,22H2,1-8H3;1H3,(H,2,3,4)
InChIKeyQVWUBDQHQPHPIQ-UHFFFAOYSA-N
MW651.86 g/mol
LogP6.45
Rot. Bonds14

About [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[2-(4-propan-2-yloxyphenyl)acetyl]oxyphenyl] 7,7-dimethyloctanoate;methanesulfonic acid

[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[2-(4-propan-2-yloxyphenyl)acetyl]oxyphenyl] 7,7-dimethyloctanoate;methanesulfonic acid (PubChem CID 88755115) has the molecular formula C34H53NO9S and a molecular weight of 651.86 g/mol. Its IUPAC name is [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[2-(4-propan-2-yloxyphenyl)acetyl]oxyphenyl] 7,7-dimethyloctanoate;methanesulfonic acid.

Molecular Properties

Compound Name[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[2-(4-propan-2-yloxyphenyl)acetyl]oxyphenyl] 7,7-dimethyloctanoate;methanesulfonic acid
PubChem CID88755115
Molecular FormulaC34H53NO9S
Molecular Weight651.86 g/mol
Exact Mass651.34
IUPAC Name[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[2-(4-propan-2-yloxyphenyl)acetyl]oxyphenyl] 7,7-dimethyloctanoate;methanesulfonic acid
SMILESCC(C)Oc1ccc(CC(=O)Oc2cc(C(O)CNC(C)(C)C)ccc2OC(=O)CCCCCC(C)(C)C)cc1.CS(=O)(=O)O
InChIInChI=1S/C33H49NO6.CH4O3S/c1-23(2)38-26-16-13-24(14-17-26)20-31(37)40-29-21-25(27(35)22-34-33(6,7)8)15-18-28(29)39-30(36)12-10-9-11-19-32(3,4)5;1-5(2,3)4/h13-18,21,23,27,34-35H,9-12,19-20,22H2,1-8H3;1H3,(H,2,3,4)
InChIKeyQVWUBDQHQPHPIQ-UHFFFAOYSA-N
XLogP6.45
TPSA148.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.86
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-[2-(4-propan-2-yloxyphenyl)acetyl]oxyphenyl] 7,7-dimethyloctanoate
CID 88755111
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 7,7-dimethyloctanoate
CID 54402014
[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 90679687
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4,4-dimethylpentanoyloxy)phenyl] 4-methylbenzoate;hydrochloride
CID 70555563
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] dodecanoate;hydrochloride
CID 70554518
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride
CID 70553089
[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4-methylphenoxy)phenyl] 3-methylbutanoate;hydrochloride
CID 70551778
[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl]methyl 3-methylbutanoate
CID 13080840
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate
CID 54083988
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;methanesulfonic acid
CID 75950939
4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;methanesulfonic acid
CID 52911505
[2-acetyloxy-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] acetate;ethylbenzene;hydrochloride
CID 70554536

Frequently Asked Questions

What is the IUPAC name of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[2-(4-propan-2-yloxyphenyl)acetyl]oxyphenyl] 7,7-dimethyloctanoate;methanesulfonic acid?
The IUPAC name of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[2-(4-propan-2-yloxyphenyl)acetyl]oxyphenyl] 7,7-dimethyloctanoate;methanesulfonic acid (CID 88755115) is [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[2-(4-propan-2-yloxyphenyl)acetyl]oxyphenyl] 7,7-dimethyloctanoate;methanesulfonic acid.
What is the SMILES notation for [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[2-(4-propan-2-yloxyphenyl)acetyl]oxyphenyl] 7,7-dimethyloctanoate;methanesulfonic acid?
The canonical SMILES for [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[2-(4-propan-2-yloxyphenyl)acetyl]oxyphenyl] 7,7-dimethyloctanoate;methanesulfonic acid is CC(C)Oc1ccc(CC(=O)Oc2cc(C(O)CNC(C)(C)C)ccc2OC(=O)CCCCCC(C)(C)C)cc1.CS(=O)(=O)O.
What is the InChIKey of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[2-(4-propan-2-yloxyphenyl)acetyl]oxyphenyl] 7,7-dimethyloctanoate;methanesulfonic acid?
The InChIKey is QVWUBDQHQPHPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49NO6.CH4O3S/c1-23(2)38-26-16-13-24(14-17-26)20-31(37)40-29-21-25(27(35)22-34-33(6,7)8)15-18-28(29)39-30(36)12-10-9-11-19-32(3,4)5;1-5(2,3)4/h13-18,21,23,27,34-35H,9-12,19-20,22H2,1-8H3;1H3,(H,2,3,4).
What are the key properties of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[2-(4-propan-2-yloxyphenyl)acetyl]oxyphenyl] 7,7-dimethyloctanoate;methanesulfonic acid?
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[2-(4-propan-2-yloxyphenyl)acetyl]oxyphenyl] 7,7-dimethyloctanoate;methanesulfonic acid has a molecular weight of 651.86 g/mol, XLogP of 6.45, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[2-(4-propan-2-yloxyphenyl)acetyl]oxyphenyl] 7,7-dimethyloctanoate;methanesulfonic acid is sourced from PubChem (CID 88755115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).