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Chemical ID: 7191341

Cc1cc(ccc1OCc2ccccc2)C(=O)C3=C(C(=O)N(C3c4ccc(c(c4)OC)O)CC[NH+](C)C)O

Chemical ID:

7191341

Name [?]:

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

SMILES [?]:

Cc1cc(ccc1OCc2ccccc2)C(=O)C3=C(C(=O)N(C3c4ccc(c(c4)OC)O)CC[NH+](C)C)O

InChi [?]:

InChI=1/C30H32N2O6/c1-19-16-22(11-13-24(19)38-18-20-8-6-5-7-9-20)28(34)26-27(21-10-12-23(33)25(17-21)37-4)32(15-14-31(2)3)30(36)29(26)35/h5-13,16-17,27,33,35H,14-15,18H2,1-4H3/p+1

InChi Info:

AuxInfo=1/1/N:1,36,37,31,13,12,14,11,15,25,5,26,6,34,33,3,29,9,2,10,24,4,27,7,28,18,23,16,19,20,35,22,32,17,38,21,30,8/E:(2,3)(6,7)(8,9)/rA:38cCCCCCCCOCCCCCCCCOCCCONCCCCCCCOCOCCN+CCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s4;d16;s16;d18;s19;d20;s20;s18s22;s23;s24;d25;s26;d27;d24s28;s28;s30;s27;s22;s33;s34;s35;s35;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₃N₂O₆₊
All Atoms:	71
Heavy Atoms:	38
Chiral Atoms:	1

ZAP Information [?]

Total:	-23.6796
Area:	789.757
Solvation:	-43.4235
Coulombic:	-39.4066

Bond Count [?]

All:	41
Single:	29
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	517.593
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	4.41
LogP (Chemaxon):	1.14

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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