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Chemical ID: 5661942

CCOc1ccc(cc1)C2C(=C(c3ccc(cc3)OCC=C)[O-])C(=O)C(=O)N2CCC[NH+](C)C

Chemical ID:

5661942

Name [?]:

(4-allyloxyphenyl)-[1-(3-dimethylammoniopropyl)-2-(4-ethoxyphenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-methanolate

SMILES [?]:

CCOc1ccc(cc1)C2C(=C(c3ccc(cc3)OCC=C)[O-])C(=O)C(=O)N2CCC[NH+](C)C

InChi [?]:

InChI=1/C27H32N2O5/c1-5-18-34-22-14-10-20(11-15-22)25(30)23-24(19-8-12-21(13-9-19)33-6-2)29(27(32)26(23)31)17-7-16-28(3)4/h5,8-15,24,30H,1,6-7,16-18H2,2-4H3

InChi Info:

AuxInfo=1/1/N:22,1,33,34,21,2,30,6,8,14,18,5,9,15,17,31,29,20,7,13,4,16,11,10,12,24,26,32,28,23,25,27,3,19/E:(3,4)(8,9)(10,11)(12,13)(14,15)/rA:34cCCOCCCCCCCCCCCCCCCOCCCO-COCONCCCN+CC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;w11;s12;s13;d14;s15;d16;d13s17;s16;s19;s20;d21;s12;s11;d24;s24;d26;s10s26;s28;s29;s30;s31;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₂N₂O₅
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-41.88
Area:	726.43
Solvation:	-60.0408
Coulombic:	-18.3471

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	11
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	464.553
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.63
LogP (Chemaxon):	-0.61

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