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Chemical ID: 7205856

Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(C)C)CCC[NH+](C)C)O)OCC=C

Chemical ID:

7205856

Name [?]:

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

SMILES [?]:

Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(C)C)CCC[NH+](C)C)O)OCC=C

InChi [?]:

InChI=1/C29H36N2O4/c1-7-17-35-23-13-14-24(20(4)18-23)27(32)25-26(22-11-9-21(10-12-22)19(2)3)31(29(34)28(25)33)16-8-15-30(5)6/h7,9-14,18-19,26,33H,1,8,15-17H2,2-6H3/p+1

InChi Info:

AuxInfo=1/1/N:35,23,24,1,29,30,34,26,18,20,17,21,5,6,27,25,33,3,22,2,19,16,4,7,10,15,8,11,12,28,14,9,31,13,32/E:(2,3)(5,6)(9,10)(11,12)/rA:35cCCCCCCCCOCCCONCCCCCCCCCCCCCN+CCOOCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;s22;s22;s14;s25;s26;s27;s28;s28;s11;s4;s32;s33;d34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₇N₂O₄₊
All Atoms:	72
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	-19.848
Area:	688.437
Solvation:	-37.0589
Coulombic:	-22.3243

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	477.615
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	5.78
LogP (Chemaxon):	1.6

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value