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Chemical ID: 6487374

c1cc(cc(c1)[N+](=O)[O-])C=NNC(=O)CN2CCC(CC2)C(=O)NN=Cc3cccc(c3)[N+](=O)[O-]

Chemical ID:

6487374

Name [?]:

N-[(3-nitrophenyl)methyleneamino]-1-[(3-nitrophenyl)methyleneaminocarbamoylmethyl]piperidine-4-carboxamide

SMILES [?]:

c1cc(cc(c1)[N+](=O)[O-])C=NNC(=O)CN2CCC(CC2)C(=O)NN=Cc3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C22H23N7O6/c30-21(25-23-13-16-3-1-5-19(11-16)28(32)33)15-27-9-7-18(8-10-27)22(31)26-24-14-17-4-2-6-20(12-17)29(34)35/h1-6,11-14,18H,7-10,15H2,(H,25,30)(H,26,31)

InChi Info:

AuxInfo=1/1/N:1,29,2,28,6,30,18,20,17,21,4,32,10,26,15,3,27,19,5,31,13,22,11,25,12,24,16,7,33,14,23,8,9,34,35/E:(7,8)(9,10)(32,33)(34,35)/CRV:28.5,29.5/rA:35nCCCCCCN+OO-CNNCOCNCCCCCCONNCCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;w10;s11;s12;d13;s13;s15;s16;s17;s18;s19;s16s20;s19;d22;s22;s24;w25;s26;s27;d28;s29;d30;d27s31;s31;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃N₇O₆
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	0.059006
Area:	749.212
Solvation:	-18.6713
Coulombic:	-61.5026

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	11
Chiral:	2
Rigid Segments:	9

Chemical Properties

Molecular Weight:	481.462
H-Bond Donors:	2
H-Bond Acceptors:	13
XLogP:	3.61
LogP (Chemaxon):	3.02

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value