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Sr9011 hydrochloride

CAT: 0926-VHD01494-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-VHD01494-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2070014-94-5
Smiles
CCCCCNC (=O) N1CCC (C1) CN (CC2=CC=C (C=C2) Cl) CC3=CC=C (S3) [N+] (=O) [O-].Cl
Molecular Formula
C23H32Cl2N4O3S
Molecular Weight
515.5 g/mol
Controlled
No

Chemical Information

SR9011 hydrochloride
CAS Number2070014-94-5
PubChem CID119081411
IUPAC Name3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]-N-pentylpyrrolidine-1-carboxamide;hydrochloride
Molecular FormulaC23H32Cl2N4O3S
Molecular Weight515.5
Topological Polar Surface Area110
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Heavy Atom Count33
Formal Charge0
Complexity600
SMILES
CCCCCNC(=O)N1CCC(C1)CN(CC2=CC=C(C=C2)Cl)CC3=CC=C(S3)[N+](=O)[O-].Cl
InChI
InChI=1S/C23H31ClN4O3S.ClH/c1-2-3-4-12-25-23(29)27-13-11-19(16-27)15-26(14-18-5-7-20(24)8-6-18)17-21-9-10-22(32-21)28(30)31;/h5-10,19H,2-4,11-17H2,1H3,(H,25,29);1H
InChIKey
ADTZBBQVEUEODS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of SR9011 hydrochloride
CAS: 2070014-94-5
CID: 119081411
Formula: C23H32Cl2N4O3S
MW: 515.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight515.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Exact Mass514.1572175
Monoisotopic Mass514.1572175
Topological Polar Surface Area110 Ų
Heavy Atom Count33
Formal Charge0
Complexity600
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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