[3-[4-(2,3-dimethoxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium

C16H26NO4S+ — CID 10815218

IUPAC[3-[4-(2,3-dimethoxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium
SMILESCOCC(COc1ccc(NC(=O)CC[S+](C)C)cc1)OC
InChIInChI=1S/C16H25NO4S/c1-19-11-15(20-2)12-21-14-7-5-13(6-8-14)17-16(18)9-10-22(3)4/h5-8,15H,9-12H2,1-4H3/p+1
InChIKeyLKJTVQKBTDLKER-UHFFFAOYSA-O
MW328.45 g/mol
LogP1.93
Rot. Bonds10

About [3-[4-(2,3-dimethoxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium

[3-[4-(2,3-dimethoxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium (PubChem CID 10815218) has the molecular formula C16H26NO4S+ and a molecular weight of 328.45 g/mol. Its IUPAC name is [3-[4-(2,3-dimethoxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium.

Molecular Properties

Compound Name[3-[4-(2,3-dimethoxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium
PubChem CID10815218
Molecular FormulaC16H26NO4S+
Molecular Weight328.45 g/mol
Exact Mass328.16
IUPAC Name[3-[4-(2,3-dimethoxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium
SMILESCOCC(COc1ccc(NC(=O)CC[S+](C)C)cc1)OC
InChIInChI=1S/C16H25NO4S/c1-19-11-15(20-2)12-21-14-7-5-13(6-8-14)17-16(18)9-10-22(3)4/h5-8,15H,9-12H2,1-4H3/p+1
InChIKeyLKJTVQKBTDLKER-UHFFFAOYSA-O
XLogP1.93
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-[(2S)-2-acetyloxy-3-ethoxypropoxy]anilino]-3-oxopropyl]-dimethylsulfanium
CID 100916341
2-methoxyethyl 4-[4-(2-methylpropoxy)anilino]-4-oxobutanoate
CID 17339139
[3-[4-(2,3-diethoxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate
CID 10530184
N-[4-(2-methoxyethoxy)phenyl]-3-propan-2-yloxypropanamide
CID 86981512
(3-anilino-3-oxopropyl)-dimethylsulfanium
CID 10786108
N-[4-(2-hydroxyethoxy)phenyl]-4-methoxybutanamide
CID 139895558
methyl 3-[4-(2-methoxyethoxy)anilino]-3-oxopropanoate
CID 28638031
2-methoxyethyl 4-[4-(3-methylbutoxy)anilino]-4-oxobutanoate
CID 17339142
2-amino-3-methoxy-N-[4-[3-(methylamino)-3-oxopropoxy]phenyl]propanamide;hydrochloride
CID 120989161
3,4-dimethoxy-N-phenylbutanamide
CID 57160536
dimethyl-[3-oxo-3-[4-(trifluoromethyl)anilino]propyl]sulfanium
CID 10623396
1-bromo-4-(2,3-dimethoxypropoxy)benzene
CID 67740400

Frequently Asked Questions

What is the IUPAC name of [3-[4-(2,3-dimethoxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium?
The IUPAC name of [3-[4-(2,3-dimethoxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium (CID 10815218) is [3-[4-(2,3-dimethoxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium.
What is the SMILES notation for [3-[4-(2,3-dimethoxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium?
The canonical SMILES for [3-[4-(2,3-dimethoxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium is COCC(COc1ccc(NC(=O)CC[S+](C)C)cc1)OC.
What is the InChIKey of [3-[4-(2,3-dimethoxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium?
The InChIKey is LKJTVQKBTDLKER-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H25NO4S/c1-19-11-15(20-2)12-21-14-7-5-13(6-8-14)17-16(18)9-10-22(3)4/h5-8,15H,9-12H2,1-4H3/p+1.
What are the key properties of [3-[4-(2,3-dimethoxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium?
[3-[4-(2,3-dimethoxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium has a molecular weight of 328.45 g/mol, XLogP of 1.93, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2,3-dimethoxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium is sourced from PubChem (CID 10815218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).