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Chemical ID: 7188041

CCCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OCC)O)CC[NH+](C)C)O

Chemical ID:

7188041

Name [?]:

2-[3-(4-butoxy-3-methyl-benzoyl)-2-(3-ethoxy-4-hydroxy-phenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethyl-ammonium

SMILES [?]:

CCCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OCC)O)CC[NH+](C)C)O

InChi [?]:

InChI=1/C28H36N2O6/c1-6-8-15-36-22-12-10-20(16-18(22)3)26(32)24-25(19-9-11-21(31)23(17-19)35-7-2)30(14-13-29(4)5)28(34)27(24)33/h9-12,16-17,25,31,33H,6-8,13-15H2,1-5H3/p+1

InChi Info:

AuxInfo=1/1/N:1,29,12,34,35,2,28,3,22,8,23,7,32,31,4,10,26,11,21,9,24,6,25,15,20,13,16,17,33,19,30,14,36,18,27,5/E:(4,5)/rA:36cCCCCOCCCCCCCCOCCCONCCCCCCCOCCOCCN+CCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s9;d13;s13;d15;s16;d17;s17;s15s19;s20;s21;d22;s23;d24;d21s25;s25;s27;s28;s24;s19;s31;s32;s33;s33;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₇N₂O₆₊
All Atoms:	73
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	-23.18
Area:	784.074
Solvation:	-42.7818
Coulombic:	-38.7896

Bond Count [?]

All:	38
Single:	29
Double:	9
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	497.603
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	4.47
LogP (Chemaxon):	0.92

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