Chemical ID: 6731459

CC(C)[NH+](C)C1CCN(CC1)S(=O)(=O)c2ccc(cc2)OC
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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