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Chemical ID: 7135480

Cc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccnc3)CCC[NH+](C)C)O

Chemical ID:

7135480

Name [?]:

3-[3-hydroxy-4-(4-methylbenzoyl)-2-oxo-5-(3-pyridyl)-5H-pyrrol-1-yl]propyl-dimethyl-ammonium

SMILES [?]:

Cc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccnc3)CCC[NH+](C)C)O

InChi [?]:

InChI=1/C22H25N3O3/c1-15-7-9-16(10-8-15)20(26)18-19(17-6-4-11-23-14-17)25(22(28)21(18)27)13-5-12-24(2)3/h4,6-11,14,19,27H,5,12-13H2,1-3H3/p+1

InChi Info:

AuxInfo=1/1/N:1,26,27,18,23,17,3,7,4,6,19,24,22,21,2,5,16,10,15,8,11,12,20,25,14,9,28,13/E:(2,3)(7,8)(9,10)/rA:28cCCCCCCCCOCCCONCCCCCNCCCCN+CCO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s14;s22;s23;s24;s25;s25;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₆N₃O₃₊
All Atoms:	54
Heavy Atoms:	28
Chiral Atoms:	1

ZAP Information [?]

Total:	-20.8898
Area:	592.568
Solvation:	-35.704
Coulombic:	-17.2667

Bond Count [?]

All:	30
Single:	21
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	380.46
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	2.59
LogP (Chemaxon):	-1.44

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