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Chemical ID: 7158666

Cc1ccc(cc1)C2C(=C(C(=O)N2CCC[NH+](C)C)O)C(=O)c3ccc(cc3)OC(C)C

Chemical ID:

7158666

Name [?]:

3-[3-hydroxy-4-(4-isopropoxybenzoyl)-2-oxo-5-(p-tolyl)-5H-pyrrol-1-yl]propyl-dimethyl-ammonium

SMILES [?]:

Cc1ccc(cc1)C2C(=C(C(=O)N2CCC[NH+](C)C)O)C(=O)c3ccc(cc3)OC(C)C

InChi [?]:

InChI=1/C26H32N2O4/c1-17(2)32-21-13-11-20(12-14-21)24(29)22-23(19-9-7-18(3)8-10-19)28(26(31)25(22)30)16-6-15-27(4)5/h7-14,17,23,30H,6,15-16H2,1-5H3/p+1

InChi Info:

AuxInfo=1/1/N:31,32,1,18,19,15,3,7,4,6,24,28,25,27,16,14,30,2,5,23,26,9,8,21,10,11,17,13,22,20,12,29/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)/rA:32cCCCCCCCCCCCONCCCN+CCOCOCCCCCCOCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d11;s8s11;s13;s14;s15;s16;s17;s17;s10;s9;d21;s21;s23;d24;s25;d26;d23s27;s26;s29;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₃N₂O₄₊
All Atoms:	65
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	-19.8788
Area:	677.899
Solvation:	-36.8262
Coulombic:	-20.6421

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	437.551
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.64
LogP (Chemaxon):	0.38

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