Chemical ID: 6842486

CCN(c1cccc(c1)C)C(=O)c2c(c3c(cc([nH+]c3s2)C)C)N
Chemical ID:
6842486
Name [?]:
9-amino-N-ethyl-2,4-dimethyl-N-(m-tolyl)-7-thia-5-azoniabicyclo[4.3.0]nona-2,4,8,10-tetraene-8-carboxamide
SMILES [?]:
CCN(c1cccc(c1)C)C(=O)c2c(c3c(cc([nH+]c3s2)C)C)N
InChi [?]:
InChI=1/C19H21N3OS/c1-5-22(14-8-6-7-11(2)9-14)19(23)17-16(20)15-12(3)10-13(4)21-18(15)24-17/h6-10H,5,20H2,1-4H3/p+1
InChi Info:
AuxInfo=1/1/N:1,10,23,22,2,6,7,5,9,17,8,16,18,4,15,14,13,20,11,24,19,3,12,21/rA:24nCCNCCCCCCCCOCCCCCCN+CSCCN/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s3;d11;s11;d13;s14;s15;d16;s17;d18;d15s19;s13s20;s18;s16;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H22N3OS+
All Atoms:46
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:-19.7973
Area:518.766
Solvation:-32.7665
Coulombic:-26.6164
Bond Count [?]
All:26
Single:18
Double:8
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:340.464
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:3.88
LogP (Chemaxon):4.1

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Descriptor Annotations

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