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Chemical ID: 7155331

CC1C(=Cc2ccccc2O1)C3C(=C(C(=O)N3CCC[NH+](C)C)O)C(=O)c4ccccc4

Chemical ID:

7155331

Name [?]:

3-[3-benzoyl-4-hydroxy-2-(2-methyl-2H-chromen-3-yl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethyl-ammonium

SMILES [?]:

CC1C(=Cc2ccccc2O1)C3C(=C(C(=O)N3CCC[NH+](C)C)O)C(=O)c4ccccc4

InChi [?]:

InChI=1/C26H28N2O4/c1-17-20(16-19-12-7-8-13-21(19)32-17)23-22(24(29)18-10-5-4-6-11-18)25(30)26(31)28(23)15-9-14-27(2)3/h4-8,10-13,16-17,23,30H,9,14-15H2,1-3H3/p+1

InChi Info:

AuxInfo=1/1/N:1,22,23,30,29,31,7,8,19,28,32,6,9,20,18,4,2,27,5,3,10,13,12,25,14,15,21,17,26,24,16,11/E:(2,3)(5,6)(10,11)/rA:32cCCCCCCCCCCOCCCCONCCCN+CCOCOCCCCCC/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;s2s10;s3;s12;d13;s14;d15;s12s15;s17;s18;s19;s20;s21;s21;s14;s13;d25;s25;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₉N₂O₄₊
All Atoms:	61
Heavy Atoms:	32
Chiral Atoms:	2

ZAP Information [?]

Total:	-21.1357
Area:	641.329
Solvation:	-37.1689
Coulombic:	-21.1013

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	433.52
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	3.77
LogP (Chemaxon):	-0.46

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