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Chemical ID: 5640651

c1cc2c(c(c1)[N+](=O)[O-])C(=O)N(C2=O)CCCCCCCN3C(=O)c4cccc(c4C3=O)[N+](=O)[O-]

Chemical ID:

5640651

Name [?]:

4-nitro-2-[7-(4-nitro-1,3-dioxo-isoindolin-2-yl)heptyl]isoindoline-1,3-dione

SMILES [?]:

c1cc2c(c(c1)[N+](=O)[O-])C(=O)N(C2=O)CCCCCCCN3C(=O)c4cccc(c4C3=O)[N+](=O)[O-]

InChi [?]:

InChI=1/C23H20N4O8/c28-20-14-8-6-10-16(26(32)33)18(14)22(30)24(20)12-4-2-1-3-5-13-25-21(29)15-9-7-11-17(27(34)35)19(15)23(25)31/h6-11H,1-5,12-13H2

InChi Info:

AuxInfo=1/0/N:18,17,19,16,20,1,27,2,26,6,28,15,21,3,25,5,29,4,30,13,23,10,31,12,22,7,33,14,24,11,32,8,9,34,35/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33,34,35)/CRV:26.5,27.5/rA:35nCCCCCCN+OO-CONCOCCCCCCCNCOCCCCCCCON+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4;d10;s10;s3s12;d13;s12;s15;s16;s17;s18;s19;s20;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;s22s30;d31;s29;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₀N₄O₈
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	-0.522299
Area:	719.724
Solvation:	-18.5154
Coulombic:	-66.4486

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	480.427
H-Bond Donors:	0
H-Bond Acceptors:	12
XLogP:	3.6
LogP (Chemaxon):	2.67

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