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Chemical ID: 7018737

Cc1ccc(c(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)[N+](=O)[O-])CCCN(C)C)O)C

Chemical ID:

7018737

Name [?]:

1-(3-dimethylaminopropyl)-4-(2,5-dimethylbenzoyl)-3-hydroxy-5-(3-nitrophenyl)-5H-pyrrol-2-one

SMILES [?]:

Cc1ccc(c(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)[N+](=O)[O-])CCCN(C)C)O)C

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,32,29,30,18,26,17,19,3,4,27,25,7,21,2,5,16,20,6,10,15,8,11,12,28,14,22,9,31,13,23,24/E:(3,4)(31,32)/CRV:27.5/rA:32cCCCCCCCCOCCCONCCCCCCCN+OO-CCCNCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s20;d22;s22;s14;s25;s26;s27;s28;s28;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₇N₃O₅
All Atoms:	59
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	6.22032
Area:	633.311
Solvation:	-9.61246
Coulombic:	-59.3485

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	437.488
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	4.05
LogP (Chemaxon):	0.26

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