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1041392-69-1 molecular structure
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2-[5-(dimethylamino)naphthalene-1-sulfonamido]-N-[2-(methanesulfonylsulfanyl)ethyl]-6-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)hexanamide

ChemBase ID: 165369
Molecular Formular: C31H46N6O7S4
Molecular Mass: 742.99294
Monoisotopic Mass: 742.23108184
SMILES and InChIs

SMILES:
C1(=O)NC2C(N1)C(SC2)CCCCC(=O)NCCCCC(C(=O)NCCSS(=O)(=O)C)NS(=O)(=O)c1cccc2c1cccc2N(C)C
Canonical SMILES:
O=C(NCCCCC(C(=O)NCCSS(=O)(=O)C)NS(=O)(=O)c1cccc2c1cccc2N(C)C)CCCCC1SCC2C1NC(=O)N2
InChI:
InChI=1S/C31H46N6O7S4/c1-37(2)25-13-8-11-22-21(25)10-9-15-27(22)48(43,44)36-23(30(39)33-18-19-46-47(3,41)42)12-6-7-17-32-28(38)16-5-4-14-26-29-24(20-45-26)34-31(40)35-29/h8-11,13,15,23-24,26,29,36H,4-7,12,14,16-20H2,1-3H3,(H,32,38)(H,33,39)(H2,34,35,40)
InChIKey:
VGMGNIVELCIONM-UHFFFAOYSA-N

Cite this record

CBID:165369 http://www.chembase.cn/molecule-165369.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[5-(dimethylamino)naphthalene-1-sulfonamido]-N-[2-(methanesulfonylsulfanyl)ethyl]-6-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)hexanamide
IUPAC Traditional name
2-[5-(dimethylamino)naphthalene-1-sulfonamido]-N-[2-(methanesulfonylsulfanyl)ethyl]-6-(5-{2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl}pentanamido)hexanamide
Synonyms
MTS-DB
(N-Dansyl)biocytinamidoethyl Methanethiosulfonate
CAS Number
1041392-69-1
PubChem SID
162259502
PubChem CID
71315169

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D177000 external link Add to cart
PubChem 71315169 external link
Data Source Data ID Price
TRC
D177000 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315169 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.874956  H Acceptors
H Donor LogD (pH = 5.5) 1.0513301 
LogD (pH = 7.4) 1.1039553  Log P 1.1059743 
Molar Refractivity 191.1061 cm3 Polarizability 76.663864 Å3
Polar Surface Area 182.88 Å2 Rotatable Bonds 18 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Light Brown Solid expand Show data source
Melting Point
110-115°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D177000 external link
A trifunctional fluorescent sulfhydryl active reagent.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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