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Chemical ID: 5654070

CC[NH+](CC)CCN1C(C(=C(c2ccc(cc2)OC)[O-])C(=O)C1=O)c3ccc(cc3)N(=O)=O

Chemical ID:

5654070

Name [?]:

[1-(2-diethylammonioethyl)-2-(4-nitrophenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(4-methoxyphenyl)-methanolate

SMILES [?]:

CC[NH+](CC)CCN1C(C(=C(c2ccc(cc2)OC)[O-])C(=O)C1=O)c3ccc(cc3)N(=O)=O

InChi [?]:

InChI=1/C24H27N3O6/c1-4-25(5-2)14-15-26-21(16-6-10-18(11-7-16)27(31)32)20(23(29)24(26)30)22(28)17-8-12-19(33-3)13-9-17/h6-13,21,28H,4-5,14-15H2,1-3H3

InChi Info:

AuxInfo=1/1/N:1,5,19,2,4,26,30,13,17,27,29,14,16,6,7,25,12,28,15,10,9,11,21,23,3,8,31,20,22,24,32,33,18/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(31,32)/CRV:27.5/rA:33cCCN+CCCCNCCCCCCCCCOCO-COCOCCCCCCNOO/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;w10;s11;s12;d13;s14;d15;d12s16;s15;s18;s11;s10;d21;s8s21;d23;s9;s25;d26;s27;d28;d25s29;s28;d31;d31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₇N₃O₆
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	-44.5507
Area:	643.373
Solvation:	-60.635
Coulombic:	-22.2246

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	453.488
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	3.06
LogP (Chemaxon):	-0.67

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value