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Chemical ID: 6731459
Chemical ID:
6731459
Name [?]:
isopropyl-[1-(4-methoxyphenyl)sulfonyl-4-piperidyl]-methyl-ammonium
SMILES [?]:
CC(C)[NH+](C)C1CCN(CC1)S(=O)(=O)c2ccc(cc2)OC
InChi [?]:
InChI=1/C16H26N2O3S/c1-13(2)17(3)14-9-11-18(12-10-14)22(19,20)16-7-5-15(21-4)6-8-16/h5-8,13-14H,9-12H2,1-4H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,5,22,17,19,16,20,7,11,8,10,2,6,18,15,4,9,13,14,21,12/E:(1,2)(5,6)(7,8)(9,10)(11,12)(19,20)/CRV:22.6/rA:22cCCCN+CCCCNCCSOOCCCCCCOC/rB:s1;s2;s2;s4;s4;s6;s7;s8;s9;s6s10;s9;d12;d12;s12;s15;d16;s17;d18;d15s19;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H27N2O3S+ |
All Atoms: | 49 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -20.9471 |
Area: | 510.392 |
Solvation: | -33.7069 |
Coulombic: | 16.7219 |
Bond Count [?]
All: | 23 |
Single: | 18 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 327.463 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.3 |
LogP (Chemaxon): | 1.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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