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Chemical ID: 4899555

CCCCc1c2c(c3c4c(c(nc(n4)SC)NCCN5CCOCC5)sc3n1)CCC2

Chemical ID:

4899555

Name [?]:

None

SMILES [?]:

CCCCc1c2c(c3c4c(c(nc(n4)SC)NCCN5CCOCC5)sc3n1)CCC2

InChi [?]:

InChI=1/C23H31N5OS2/c1-3-4-8-17-15-6-5-7-16(15)18-19-20(31-22(18)25-17)21(27-23(26-19)30-2)24-9-10-28-11-13-29-14-12-28/h3-14H2,1-2H3,(H,24,26,27)

InChi Info:

AuxInfo=1/1/N:1,16,2,3,30,31,29,4,18,19,21,25,22,24,6,7,5,8,9,10,11,27,13,17,28,14,12,20,23,15,26/E:(11,12)(13,14)/rA:31nCCCCCCCCCCCNCNSCNCCNCCOCCSCNCCC/rB:s1;s2;s3;s4;s5;d6;s7;s8;s9;d10;s11;d12;d9s13;s13;s15;s11;s17;s18;s19;s20;s21;s22;s23;s20s24;s10;d8s26;d5s27;s7;s29;s6s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₃₁N₅OS₂
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	14.3863
Area:	702.684
Solvation:	-3.18077
Coulombic:	-43.7406

Bond Count [?]

All:	35
Single:	29
Double:	6
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	457.657
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.81
LogP (Chemaxon):	5.52

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value