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54136-27-5 molecular structure
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5-methoxy-2,3,3-trimethyl-1-(4-sulfonatobutyl)-3H-indol-1-ium

ChemBase ID: 153176
Molecular Formular: C16H23NO4S
Molecular Mass: 325.42312
Monoisotopic Mass: 325.13477922
SMILES and InChIs

SMILES:
CC1=[N+](c2ccc(cc2C1(C)C)OC)CCCCS(=O)(=O)[O-]
Canonical SMILES:
COc1ccc2c(c1)C(C)(C)C(=[N+]2CCCCS(=O)(=O)[O-])C
InChI:
InChI=1S/C16H23NO4S/c1-12-16(2,3)14-11-13(21-4)7-8-15(14)17(12)9-5-6-10-22(18,19)20/h7-8,11H,5-6,9-10H2,1-4H3
InChIKey:
PVYCRNUCAJPUFN-UHFFFAOYSA-N

Cite this record

CBID:153176 http://www.chembase.cn/molecule-153176.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methoxy-2,3,3-trimethyl-1-(4-sulfonatobutyl)-3H-indol-1-ium
IUPAC Traditional name
5-methoxy-2,3,3-trimethyl-1-(4-sulfonatobutyl)indol-1-ium
Synonyms
5-Methoxy-1-(4-sulfobutyl)-2,3,3-trimethylindolium, inner salt
5-Methoxy-2,3,3-trimethyl-1-(4-sulfobutyl)indolium, inner salt
CAS Number
54136-27-5
MDL Number
MFCD06798208
PubChem SID
24889475
162247315
PubChem CID
10019229

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
91374 external link Add to cart Please log in.
Data Source Data ID
PubChem 10019229 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -0.95320237  H Acceptors
H Donor LogD (pH = 5.5) 1.2324306 
LogD (pH = 7.4) 1.2324307  Log P -0.7911705 
Molar Refractivity 96.315 cm3 Polarizability 34.180653 Å3
Polar Surface Area 69.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
242-245 °C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C16H23NO4S expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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