[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate;2,5-dimethyl-1,3-thiazole-4-sulfonic acid

C27H36N2O8S2 — CID 71737191

IUPAC[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate;2,5-dimethyl-1,3-thiazole-4-sulfonic acid
SMILESCCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C.Cc1nc(S(=O)(=O)O)c(C)s1
InChIInChI=1S/C22H29NO5.C5H7NO3S2/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5;1-3-5(11(7,8)9)6-4(2)10-3/h8-14H,7,15H2,1-6H3;1-2H3,(H,7,8,9)
InChIKeySABMNVRZYKOWGF-UHFFFAOYSA-N
MW580.73 g/mol
LogP4.74
Rot. Bonds10

About [2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate;2,5-dimethyl-1,3-thiazole-4-sulfonic acid

[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate;2,5-dimethyl-1,3-thiazole-4-sulfonic acid (PubChem CID 71737191) has the molecular formula C27H36N2O8S2 and a molecular weight of 580.73 g/mol. Its IUPAC name is [2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate;2,5-dimethyl-1,3-thiazole-4-sulfonic acid.

Molecular Properties

Compound Name[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate;2,5-dimethyl-1,3-thiazole-4-sulfonic acid
PubChem CID71737191
Molecular FormulaC27H36N2O8S2
Molecular Weight580.73 g/mol
Exact Mass580.19
IUPAC Name[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate;2,5-dimethyl-1,3-thiazole-4-sulfonic acid
SMILESCCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C.Cc1nc(S(=O)(=O)O)c(C)s1
InChIInChI=1S/C22H29NO5.C5H7NO3S2/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5;1-3-5(11(7,8)9)6-4(2)10-3/h8-14H,7,15H2,1-6H3;1-2H3,(H,7,8,9)
InChIKeySABMNVRZYKOWGF-UHFFFAOYSA-N
XLogP4.74
TPSA124.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.73
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

carbamothioyl benzoate;[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate
CID 87318746
[2-[chloromethoxycarbonyl(methyl)amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate
CID 76619034
[2-[(4-ethoxy-4-oxobut-2-ynyl)-methylamino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate
CID 177437376
[(2S)-2-[methyl-[(4-methylphenyl)methoxycarbonyl]amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate
CID 71135580
[(2S)-2-[chloromethoxycarbonyl(methyl)amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate;[methyl-[(2S)-2-phenyl-1-(3,4,5-trimethoxybenzoyl)oxybutan-2-yl]carbamoyl]oxymethyl pyridine-3-carboxylate
CID 158635353
[(2R)-2-(methylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate;hydrochloride
CID 175674676
[2-(methylamino)-2-phenylpent-4-enyl] 3,4,5-trimethoxybenzoate
CID 89313647
(4S)-4-(dimethylamino)-2,2-diphenyl-1-(3,4,5-trimethoxyphenyl)pentan-1-one
CID 154665977
(4-tert-butyl-2,6-dimethylphenyl)methyl 3,4,5-trimethoxybenzoate
CID 2425617
(4-ethoxycarbonyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate
CID 7311951
[3-methyl-3-(3,4,5-trimethoxyphenyl)butyl] benzoate
CID 138977904
2-amino-N-methyl-2-phenyl-N-(3,4,5-trimethoxyphenyl)propanamide;hydrochloride
CID 120593249

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate;2,5-dimethyl-1,3-thiazole-4-sulfonic acid?
The IUPAC name of [2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate;2,5-dimethyl-1,3-thiazole-4-sulfonic acid (CID 71737191) is [2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate;2,5-dimethyl-1,3-thiazole-4-sulfonic acid.
What is the SMILES notation for [2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate;2,5-dimethyl-1,3-thiazole-4-sulfonic acid?
The canonical SMILES for [2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate;2,5-dimethyl-1,3-thiazole-4-sulfonic acid is CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C.Cc1nc(S(=O)(=O)O)c(C)s1.
What is the InChIKey of [2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate;2,5-dimethyl-1,3-thiazole-4-sulfonic acid?
The InChIKey is SABMNVRZYKOWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO5.C5H7NO3S2/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5;1-3-5(11(7,8)9)6-4(2)10-3/h8-14H,7,15H2,1-6H3;1-2H3,(H,7,8,9).
What are the key properties of [2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate;2,5-dimethyl-1,3-thiazole-4-sulfonic acid?
[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate;2,5-dimethyl-1,3-thiazole-4-sulfonic acid has a molecular weight of 580.73 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate;2,5-dimethyl-1,3-thiazole-4-sulfonic acid is sourced from PubChem (CID 71737191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).