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Chemical ID: 5704849

CC[NH+](CC)CCN1C(C(=C(c2ccncc2)[O-])C(=O)C1=O)c3ccc(cc3)OC

Chemical ID:

5704849

Name [?]:

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

SMILES [?]:

CC[NH+](CC)CCN1C(C(=C(c2ccncc2)[O-])C(=O)C1=O)c3ccc(cc3)OC

InChi [?]:

InChI=1/C23H27N3O4/c1-4-25(5-2)14-15-26-20(16-6-8-18(30-3)9-7-16)19(22(28)23(26)29)21(27)17-10-12-24-13-11-17/h6-13,20,27H,4-5,14-15H2,1-3H3

InChi Info:

AuxInfo=1/1/N:1,5,30,2,4,24,28,25,27,13,17,14,16,6,7,23,12,26,10,9,11,19,21,15,3,8,18,20,22,29/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:30cCCN+CCCCNCCCCCCNCCO-COCOCCCCCCOC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;w10;s11;s12;d13;s14;d15;d12s16;s11;s10;d19;s8s19;d21;s9;s23;d24;s25;d26;d23s27;s26;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₇N₃O₄
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	-39.6296
Area:	593.229
Solvation:	-54.4603
Coulombic:	-15.8575

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	409.478
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	1.92
LogP (Chemaxon):	-2.02

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value