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Chemical ID: 7449182

CC[NH+](CC)CCN1C(C(=C(c2ccc(cc2)OCC(C)C)[O-])C(=O)C1=O)c3ccncc3

Chemical ID:

7449182

Name [?]:

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

SMILES [?]:

CC[NH+](CC)CCN1C(C(=C(c2ccc(cc2)OCC(C)C)[O-])C(=O)C1=O)c3ccncc3

InChi [?]:

InChI=1/C26H33N3O4/c1-5-28(6-2)15-16-29-23(19-11-13-27-14-12-19)22(25(31)26(29)32)24(30)20-7-9-21(10-8-20)33-17-18(3)4/h7-14,18,23,30H,5-6,15-17H2,1-4H3

InChi Info:

AuxInfo=1/1/N:1,5,21,22,2,4,13,17,14,16,29,33,30,32,6,7,19,20,28,12,15,10,9,11,24,26,31,3,8,23,25,27,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:33cCCN+CCCCNCCCCCCCCCOCCCCO-COCOCCCNCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;w10;s11;s12;d13;s14;d15;d12s16;s15;s18;s19;s20;s20;s11;s10;d24;s8s24;d26;s9;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₃N₃O₄
All Atoms:	66
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	-38.3068
Area:	670.268
Solvation:	-55.0635
Coulombic:	-15.9978

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	451.558
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.99
LogP (Chemaxon):	-0.6

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