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Chemical ID: 7187296

COc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)OCC=C)CC[NH+]4CCOCC4)O

Chemical ID:

7187296

Name [?]:

5-(3-allyloxyphenyl)-3-hydroxy-4-(4-methoxybenzoyl)-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-5H-pyrrol-2-one

SMILES [?]:

COc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)OCC=C)CC[NH+]4CCOCC4)O

InChi [?]:

InChI=1/C27H30N2O6/c1-3-15-35-22-6-4-5-20(18-22)24-23(25(30)19-7-9-21(33-2)10-8-19)26(31)27(32)29(24)12-11-28-13-16-34-17-14-28/h3-10,18,24,31H,1,11-17H2,2H3/p+1

InChi Info:

AuxInfo=1/1/N:26,1,25,19,18,20,5,7,4,8,28,27,30,34,24,31,33,22,6,17,3,21,11,16,9,12,13,29,15,10,35,14,2,32,23/E:(7,8)(9,10)(13,14)(16,17)/rA:35cCOCCCCCCCOCCCONCCCCCCCOCCCCCN+CCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;d11;s12;d13;s13;s11s15;s16;s17;d18;s19;d20;d17s21;s21;s23;s24;d25;s15;s27;s28;s29;s30;s31;s32;s29s33;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₁N₂O₆₊
All Atoms:	66
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	-21.9413
Area:	725.739
Solvation:	-40.0848
Coulombic:	-32.628

Bond Count [?]

All:	38
Single:	28
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	479.545
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.1
LogP (Chemaxon):	0.73

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value