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NSP-SA-NHS

CAT: 0607-C8225-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-C8225-10Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
199293-83-9
Form
A solid
Molecular Formula
C32H31N3O10S2
Molecular Weight
681.73
Shipping Conditions
Blue ice
Storage Conditions
Tightly sealed and desiccated at -20°C, protect from light.

Chemical Information

Nsp-SA-nhs
CAS Number199293-83-9
PubChem CID59642932
IUPAC Name3-[9-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate
Molecular FormulaC32H31N3O10S2
Molecular Weight681.7
XLogP3
Topological Polar Surface Area196
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Heavy Atom Count47
Formal Charge0
Complexity1330
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N(CCCC(=O)ON2C(=O)CCC2=O)C(=O)C3=C4C=CC=CC4=[N+](C5=CC=CC=C53)CCCS(=O)(=O)[O-]
InChI
InChI=1S/C32H31N3O10S2/c1-22-13-15-23(16-14-22)47(43,44)34(20-6-12-30(38)45-35-28(36)17-18-29(35)37)32(39)31-24-8-2-4-10-26(24)33(19-7-21-46(40,41)42)27-11-5-3-9-25(27)31/h2-5,8-11,13-16H,6-7,12,17-21H2,1H3
InChIKey
KQFCNGKUXYNDPF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Nsp-SA-nhs
CAS: 199293-83-9
CID: 59642932
Formula: C32H31N3O10S2
MW: 681.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight681.7
XLogP33
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Exact Mass681.14508654
Monoisotopic Mass681.14508654
Topological Polar Surface Area196 Ų
Heavy Atom Count47
Formal Charge0
Complexity1330
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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