Chemical ID: 4259133

C1CN(CCN1CC(CS(=O)(=O)O)O)CC(CS(=O)(=O)O)O
Chemical ID:
4259133
Name [?]:
2-hydroxy-3-[4-(2-hydroxy-3-sulfo-propyl)piperazin-1-yl]-propane-1-sulfonic acid
SMILES [?]:
C1CN(CCN1CC(CS(=O)(=O)O)O)CC(CS(=O)(=O)O)O
InChi [?]:
InChI=1/C10H22N2O8S2/c13-9(7-21(15,16)17)5-11-1-2-12(4-3-11)6-10(14)8-22(18,19)20/h9-10,13-14H,1-8H2,(H,15,16,17)(H,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,5,4,7,15,9,17,8,16,6,3,14,22,11,12,13,19,20,21,10,18/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18,19,20)(21,22)/gE:(1,2)/CRV:21.6,22.6/rA:22cCCNCCNCCCSOOOOCCCSOOOO/rB:s1;s2;s3;s4;s1s5;s6;s7;s8;s9;d10;d10;s10;s8;s3;s15;s16;s17;d18;d18;s18;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C10H22N2O8S2
All Atoms:22
Heavy Atoms:22
Chiral Atoms:2
ZAP Information [?]
Total:4.88585
Area:536.731
Solvation:-8.53244
Coulombic:-66.7138
Bond Count [?]
All:22
Single:18
Double:4
Rotors:8
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:362.422
H-Bond Donors:4
H-Bond Acceptors:10
XLogP:-4.0
LogP (Chemaxon):-4.78

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Descriptor Annotations

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