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Chemical ID: 7194050

CCCOc1ccc(cc1OC)C2C(=C(C(=O)N2CC[NH+](C)C)O)C(=O)c3ccc(cc3)OC

Chemical ID:

7194050

Name [?]:

2-[4-hydroxy-3-(4-methoxybenzoyl)-2-(3-methoxy-4-propoxy-phenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethyl-ammonium

SMILES [?]:

CCCOc1ccc(cc1OC)C2C(=C(C(=O)N2CC[NH+](C)C)O)C(=O)c3ccc(cc3)OC

InChi [?]:

InChI=1/C26H32N2O6/c1-6-15-34-20-12-9-18(16-21(20)33-5)23-22(24(29)17-7-10-19(32-4)11-8-17)25(30)26(31)28(23)14-13-27(2)3/h7-12,16,23,30H,6,13-15H2,1-5H3/p+1

InChi Info:

AuxInfo=1/1/N:1,22,23,34,12,2,28,32,7,29,31,6,20,19,3,9,27,8,30,5,10,14,13,25,15,16,21,18,26,24,17,33,11,4/E:(2,3)(7,8)(10,11)/rA:34cCCCOCCCCCCOCCCCCONCCN+CCOCOCCCCCCOC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s11;s8;s13;d14;s15;d16;s13s16;s18;s19;s20;s21;s21;s15;s14;d25;s25;s27;d28;s29;d30;d27s31;s30;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	-23.9758
Area:	716.821
Solvation:	-41.8963
Coulombic:	-30.8056

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	11
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	469.55
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.31
LogP (Chemaxon):	-0.27

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