Chemical ID: 6859601

CCOC(=O)c1c(c(sc1NC(=O)c2c(c3c(cc([nH+]c3s2)C)C)N)C)C
Chemical ID:
6859601
Name [?]:
ethyl 2-[(9-amino-2,4-dimethyl-7-thia-5-azoniabicyclo[4.3.0]nona-2,4,8,10-tetraen-8-yl)carbonylamino]-4,5-dimethyl-thiophene-3-carboxylate
SMILES [?]:
CCOC(=O)c1c(c(sc1NC(=O)c2c(c3c(cc([nH+]c3s2)C)C)N)C)C
InChi [?]:
InChI=1/C19H21N3O3S2/c1-6-25-19(24)13-10(4)11(5)26-18(13)22-16(23)15-14(20)12-8(2)7-9(3)21-17(12)27-15/h7H,6,20H2,1-5H3,(H,22,23)/p+1
InChi Info:
AuxInfo=1/1/N:1,24,23,27,26,2,18,17,19,7,8,16,6,15,14,12,21,10,4,25,20,11,13,5,3,9,22/rA:27nCCOCOCCCSCNCOCCCCCCN+CSCCNCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;d14;s15;s16;d17;s18;d19;d16s20;s14s21;s19;s17;s15;s8;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H22N3O3S2+
All Atoms:49
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:-18.1443
Area:613.083
Solvation:-33.4713
Coulombic:-48.98
Bond Count [?]
All:29
Single:21
Double:8
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:404.528
H-Bond Donors:3
H-Bond Acceptors:5
XLogP:3.01
LogP (Chemaxon):4.11

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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