Chemical ID: 4610419

CCCN1CCc2c(sc3c2c(=O)n(c(n3)SCc4ccccc4)c5ccccc5)C1
Chemical ID:
4610419
Name [?]:
None
SMILES [?]:
CCCN1CCc2c(sc3c2c(=O)n(c(n3)SCc4ccccc4)c5ccccc5)C1
InChi [?]:
InChI=1/C25H25N3OS2/c1-2-14-27-15-13-20-21(16-27)31-23-22(20)24(29)28(19-11-7-4-8-12-19)25(26-23)30-17-18-9-5-3-6-10-18/h3-12H,2,13-17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,22,28,21,23,27,29,20,24,26,30,6,3,5,31,18,19,25,7,8,11,10,12,15,16,4,14,13,17,9/E:(5,6)(7,8)(9,10)(11,12)/rA:31cCCCNCCCCSCCCONCNSCCCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;s9;s7d10;s11;d12;s12;s14;s10d15;s15;s17;s18;s19;d20;s21;d22;d19s23;s14;s25;d26;s27;d28;d25s29;s4s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H25N3OS2
All Atoms:31
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:14.3848
Area:667.515
Solvation:-2.30309
Coulombic:-31.876
Bond Count [?]
All:35
Single:25
Double:10
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:447.618
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:3.87
LogP (Chemaxon):6.03

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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