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Chemical ID: 7200932

Cc1cc(ccc1OCC=C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(C)C)CCC[NH+](C)C)O

Chemical ID:

7200932

Name [?]:

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

SMILES [?]:

Cc1cc(ccc1OCC=C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(C)C)CCC[NH+](C)C)O

InChi [?]:

InChI=1/C29H36N2O4/c1-7-17-35-24-14-13-23(18-20(24)4)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:11,27,28,1,33,34,10,30,22,24,21,25,5,6,31,29,9,3,26,2,23,20,4,7,14,19,12,15,16,32,18,13,35,17,8/E:(2,3)(5,6)(9,10)(11,12)/rA:35cCCCCCCCOCCCCOCCCONCCCCCCCCCCCCCN+CCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s4;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s23;s26;s26;s18;s29;s30;s31;s32;s32;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	-18.635
Area:	737.678
Solvation:	-37.077
Coulombic:	-22.454

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:	5.57
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