Chemical ID: 6710264

CCOc1ccc(cc1)NC(=O)c2c(c3c(cc([nH+]c3s2)C)C)N
Chemical ID:
6710264
Name [?]:
9-amino-N-(4-ethoxyphenyl)-2,4-dimethyl-7-thia-5-azoniabicyclo[4.3.0]nona-2,4,8,10-tetraene-8-carboxamide
SMILES [?]:
CCOc1ccc(cc1)NC(=O)c2c(c3c(cc([nH+]c3s2)C)C)N
InChi [?]:
InChI=1/C18H19N3O2S/c1-4-23-13-7-5-12(6-8-13)21-17(22)16-15(19)14-10(2)9-11(3)20-18(14)24-16/h5-9H,4,19H2,1-3H3,(H,21,22)/p+1
InChi Info:
AuxInfo=1/1/N:1,23,22,2,6,8,5,9,17,16,18,7,4,15,14,13,11,20,24,19,10,12,3,21/E:(5,6)(7,8)/rA:24nCCOCCCCCCNCOCCCCCCN+CSCCN/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;d13;s14;s15;d16;s17;d18;d15s19;s13s20;s18;s16;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H20N3O2S+
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:-20.6544
Area:545.279
Solvation:-34.2863
Coulombic:-36.7426
Bond Count [?]
All:26
Single:18
Double:8
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:342.436
H-Bond Donors:3
H-Bond Acceptors:4
XLogP:3.22
LogP (Chemaxon):3.61

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Descriptor Annotations

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