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Chemical ID: 5702238

CCOc1ccc(cc1)C2C(=C(c3ccc(c(c3)C)OC)[O-])C(=O)C(=O)N2CC[NH+](C)C

Chemical ID:

5702238

Name [?]:

[1-(2-dimethylammonioethyl)-2-(4-ethoxyphenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(4-methoxy-3-methyl-phenyl)-methanolate

SMILES [?]:

CCOc1ccc(cc1)C2C(=C(c3ccc(c(c3)C)OC)[O-])C(=O)C(=O)N2CC[NH+](C)C

InChi [?]:

InChI=1/C25H30N2O5/c1-6-32-19-10-7-17(8-11-19)22-21(24(29)25(30)27(22)14-13-26(3)4)23(28)18-9-12-20(31-5)16(2)15-18/h7-12,15,22,28H,6,13-14H2,1-5H3

InChi Info:

AuxInfo=1/1/N:1,19,31,32,21,2,6,8,14,5,9,15,29,28,18,17,7,13,4,16,11,10,12,23,25,30,27,22,24,26,20,3/E:(3,4)(7,8)(10,11)/rA:32cCCOCCCCCCCCCCCCCCCCOCO-COCONCCN+CC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;w11;s12;s13;d14;s15;d16;d13s17;s17;s16;s20;s12;s11;d23;s23;d25;s10s25;s27;s28;s29;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₀N₂O₅
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	-42.5348
Area:	665.863
Solvation:	-59.1814
Coulombic:	-16.4594

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	438.516
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	2.89
LogP (Chemaxon):	-0.32

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