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Chemical ID: 7085616

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2c(n3cccc(c3n2)C)C)c4ccc(cc4)[N+](=O)[O-]

Chemical ID:

7085616

Name [?]:

1-(2-diethylaminoethyl)-4-[(5,9-dimethyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)carbonyl]-3-hydroxy-5-(4-nitrophenyl)-5H-pyrrol-2-one

SMILES [?]:

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2c(n3cccc(c3n2)C)C)c4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C26H29N5O5/c1-5-28(6-2)14-15-30-22(18-9-11-19(12-10-18)31(35)36)20(24(33)26(30)34)23(32)21-17(4)29-13-7-8-16(3)25(29)27-21/h7-13,22,33H,5-6,14-15H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,5,26,27,2,4,21,22,29,33,30,32,20,6,7,23,18,28,31,10,17,9,15,11,24,12,25,3,19,8,34,16,14,13,35,36/E:(1,2)(5,6)(9,10)(11,12)(35,36)/CRV:31.5/rA:36cCCNCCCCNCCCCOOCOCCNCCCCCNCCCCCCCCN+OO-/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;d17;s18;s19;d20;s21;d22;s19s23;s17d24;s23;s18;s9;s28;d29;s30;d31;d28s32;s31;d34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₉N₅O₅
All Atoms:	65
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	8.87219
Area:	728.021
Solvation:	-9.32833
Coulombic:	-70.8643

Bond Count [?]

All:	39
Single:	28
Double:	11
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	491.539
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.03
LogP (Chemaxon):	0.4

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