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Chemical ID: 7160563

CC[NH+](CC)CCCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

7160563

Name [?]:

3-[3-benzoyl-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]propyl-diethyl-ammonium

SMILES [?]:

CC[NH+](CC)CCCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C24H27N3O5/c1-3-25(4-2)15-8-16-26-21(17-11-13-19(14-12-17)27(31)32)20(23(29)24(26)30)22(28)18-9-6-5-7-10-18/h5-7,9-14,21,29H,3-4,8,15-16H2,1-2H3/p+1

InChi Info:

AuxInfo=1/1/N:1,5,2,4,21,20,22,7,19,23,25,29,26,28,6,8,24,18,27,11,10,16,12,13,3,9,30,17,15,14,31,32/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)(31,32)/CRV:27.5/rA:32cCCN+CCCCCNCCCCOOCOCCCCCCCCCCCCN+OO-/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;d11;s9s12;d13;s12;s11;d16;s16;s18;d19;s20;d21;d18s22;s10;s24;d25;s26;d27;d24s28;s27;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₈N₃O₅₊
All Atoms:	60
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	-25.3865
Area:	657.118
Solvation:	-41.8145
Coulombic:	-23.0895

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	438.496
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	4.02
LogP (Chemaxon):	-0.05

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