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Chemical ID: 7158830

Cc1cc(ccc1OC)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Oc4ccccc4)CC[NH+](C)C)O

Chemical ID:

7158830

Name [?]:

2-[3-hydroxy-4-(4-methoxy-3-methyl-benzoyl)-2-oxo-5-(3-phenoxyphenyl)-5H-pyrrol-1-yl]ethyl-dimethyl-ammonium

SMILES [?]:

Cc1cc(ccc1OC)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Oc4ccccc4)CC[NH+](C)C)O

InChi [?]:

InChI=1/C29H30N2O5/c1-19-17-21(13-14-24(19)35-4)27(32)25-26(31(16-15-30(2)3)29(34)28(25)33)20-9-8-12-23(18-20)36-22-10-6-5-7-11-22/h5-14,17-18,26,33H,15-16H2,1-4H3/p+1

InChi Info:

AuxInfo=1/1/N:1,34,35,9,28,27,29,20,19,26,30,21,5,6,32,31,3,23,2,18,4,25,22,7,12,17,10,13,14,33,16,11,36,15,8,24/E:(2,3)(6,7)(10,11)/rA:36cCCCCCCCOCCOCCCONCCCCCCCOCCCCCCCCN+CCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s25;d26;s27;d28;d25s29;s16;s31;s32;s33;s33;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₁N₂O₅₊
All Atoms:	67
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	-20.5497
Area:	731.551
Solvation:	-38.8385
Coulombic:	-26.6624

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	487.567
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	4.67
LogP (Chemaxon):	1.34

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