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Chemical ID: 7022357

c1ccc(cc1)C(=O)NCCCCC(C(=O)NN=Cc2ccccc2[N+](=O)[O-])N3CCCCC3

Chemical ID:

7022357

Name [?]:

N-[5-[(2-nitrophenyl)methyleneaminocarbamoyl]-5-(1-piperidyl)pentyl]benzamide

SMILES [?]:

c1ccc(cc1)C(=O)NCCCCC(C(=O)NN=Cc2ccccc2[N+](=O)[O-])N3CCCCC3

InChi [?]:

InChI=1/C25H31N5O4/c31-24(20-11-3-1-4-12-20)26-16-8-7-15-23(29-17-9-2-10-18-29)25(32)28-27-19-21-13-5-6-14-22(21)30(33)34/h1,3-6,11-14,19,23H,2,7-10,15-18H2,(H,26,31)(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,32,2,6,22,23,12,11,31,33,3,5,21,24,13,10,30,34,19,4,20,25,14,7,15,9,18,17,29,26,8,16,27,28/E:(3,4)(9,10)(11,12)(17,18)(33,34)/CRV:30.5/rA:34cCCCCCCCONCCCCCCONNCCCCCCCN+OO-NCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;s11;s12;s13;s14;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s25;d26;s26;s14;s29;s30;s31;s32;s29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₁N₅O₄
All Atoms:	65
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	10.0199
Area:	755.811
Solvation:	-8.87541
Coulombic:	-61.1495

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	13
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	465.545
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	4.83
LogP (Chemaxon):	3.73

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