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Chemical ID: 6581324

CC1CCN(CC1)c2ccc(cc2[N+](=O)[O-])C(=O)OCC(=O)Nc3ccc4c(c3)OCCO4

Chemical ID:

6581324

Name [?]:

2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbamoylmethyl 4-(4-methyl-1-piperidyl)-3-nitro-benzoate

SMILES [?]:

CC1CCN(CC1)c2ccc(cc2[N+](=O)[O-])C(=O)OCC(=O)Nc3ccc4c(c3)OCCO4

InChi [?]:

InChI=1/C23H25N3O7/c1-15-6-8-25(9-7-15)18-4-2-16(12-19(18)26(29)30)23(28)33-14-22(27)24-17-3-5-20-21(13-17)32-11-10-31-20/h2-5,12-13,15H,6-11,14H2,1H3,(H,24,27)

InChi Info:

AuxInfo=1/1/N:1,10,25,9,26,3,7,4,6,32,31,12,29,20,2,11,24,8,13,27,28,21,17,23,5,14,22,18,15,16,33,30,19/E:(6,7)(8,9)(29,30)/CRV:26.5/rA:33nCCCCNCCCCCCCCN+OO-COOCCONCCCCCCOCCO/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;d9;s10;d11;d8s12;s13;d14;s14;s11;d17;s17;s19;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s28;s30;s31;s27s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅N₃O₇
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	5.07864
Area:	684.549
Solvation:	-12.0351
Coulombic:	-71.7573

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	455.461
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	3.67
LogP (Chemaxon):	3.26

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