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Chemical ID: 7160894

CCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)OC)CC[NH+](C)C)O

Chemical ID:

7160894

Name [?]:

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

SMILES [?]:

CCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)OC)CC[NH+](C)C)O

InChi [?]:

InChI=1/C26H32N2O6/c1-7-34-19-10-9-18(14-16(19)2)24(29)22-23(17-8-11-20(32-5)21(15-17)33-6)28(13-12-27(3)4)26(31)25(22)30/h8-11,14-15,23,30H,7,12-13H2,1-6H3/p+1

InChi Info:

AuxInfo=1/1/N:1,10,32,33,28,26,2,20,6,5,21,30,29,8,24,9,19,7,4,22,23,13,18,11,14,15,31,17,12,34,16,27,25,3/E:(3,4)/rA:34cCCOCCCCCCCCOCCCONCCCCCCCOCOCCCN+CCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s7;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s23;s25;s22;s27;s17;s29;s30;s31;s31;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₃N₂O₆₊
All Atoms:	67
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-24.5803
Area:	715.344
Solvation:	-42.4639
Coulombic:	-29.7064

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	469.55
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.18
LogP (Chemaxon):	-0.25

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value