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32634-39-2 molecular structure
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5-(ethoxycarbonyl)-1-ethyl-2-methyl-3-(3-sulfonatopropyl)-1H-1,3-benzodiazol-3-ium

ChemBase ID: 229101
Molecular Formular: C16H22N2O5S
Molecular Mass: 354.42128
Monoisotopic Mass: 354.12494281
SMILES and InChIs

SMILES:
[n+]1(c(n(c2c1cc(C(=O)OCC)cc2)CC)C)CCCS(=O)(=O)[O-]
Canonical SMILES:
CCOC(=O)c1ccc2c(c1)[n+](CCCS(=O)(=O)[O-])c(n2CC)C
InChI:
InChI=1S/C16H22N2O5S/c1-4-17-12(3)18(9-6-10-24(20,21)22)15-11-13(7-8-14(15)17)16(19)23-5-2/h7-8,11H,4-6,9-10H2,1-3H3
InChIKey:
JCCIQGDNNSRLTI-UHFFFAOYSA-N

Cite this record

CBID:229101 http://www.chembase.cn/molecule-229101.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(ethoxycarbonyl)-1-ethyl-2-methyl-3-(3-sulfonatopropyl)-1H-1,3-benzodiazol-3-ium
IUPAC Traditional name
6-(ethoxycarbonyl)-3-ethyl-2-methyl-1-(3-sulfonatopropyl)-1,3-benzodiazol-1-ium
Synonyms
3-[6-(ethoxycarbonyl)-3-ethyl-2-methyl-3H-benzimidazol-1-ium-1-yl]propane-1-sulfonate
CAS Number
32634-39-2
MDL Number
MFCD00387477
PubChem SID
164285011
PubChem CID
1575503

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-01300 external link Add to cart Please log in.
Data Source Data ID
PubChem 1575503 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.1540782  H Acceptors
H Donor LogD (pH = 5.5) -4.1614904 
LogD (pH = 7.4) -4.161492  Log P -2.9850929 
Molar Refractivity 100.2168 cm3 Polarizability 36.588425 Å3
Polar Surface Area 92.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-2.553 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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