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Chemical ID: 6177618

c1cc(ccc1Cc2ccc(cc2)NC(=O)c3ccc(s3)[N+](=O)[O-])NC(=O)c4ccc(s4)[N+](=O)[O-]

Chemical ID:

6177618

Name [?]:

5-nitro-N-[4-[[4-[(5-nitro-2-thienyl)carbonylamino]phenyl]methyl]phenyl]-thiophene-2-carboxamide

SMILES [?]:

c1cc(ccc1Cc2ccc(cc2)NC(=O)c3ccc(s3)[N+](=O)[O-])NC(=O)c4ccc(s4)[N+](=O)[O-]

InChi [?]:

InChI=1/C23H16N4O6S2/c28-22(18-9-11-20(34-18)26(30)31)24-16-5-1-14(2-6-16)13-15-3-7-17(8-4-15)25-23(29)19-10-12-21(35-19)27(32)33/h1-12H,13H2,(H,24,28)(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,5,9,13,2,4,10,12,29,18,30,19,7,6,8,3,11,28,17,31,20,26,15,25,14,33,22,27,16,34,35,23,24,32,21/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31,32,33)(34,35)/gE:(1,2)/CRV:26.5,27.5/rA:35nCCCCCCCCCCCCCNCOCCCCSN+OO-NCOCCCCSN+OO-/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;d17;s18;d19;s17s20;s20;d22;s22;s3;s25;d26;s26;d28;s29;d30;s28s31;s31;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₆N₄O₆S₂
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	3.37516
Area:	764.025
Solvation:	-15.7255
Coulombic:	-66.4963

Bond Count [?]

All:	38
Single:	24
Double:	14
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	508.529
H-Bond Donors:	2
H-Bond Acceptors:	10
XLogP:	3.09
LogP (Chemaxon):	4.83

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value