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Chemical ID: 7200948

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

Chemical ID:

7200948

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C28H35N3O4/c1-7-17-35-23-14-11-21(18-19(23)2)26(32)24-25(20-9-12-22(13-10-20)30(5)6)31(28(34)27(24)33)16-8-15-29(3)4/h7,9-14,18,25,33H,1,8,15-17H2,2-6H3/p+1

InChi Info:

AuxInfo=1/1/N:11,1,33,34,27,28,10,30,21,25,5,22,24,6,31,29,9,3,2,20,4,23,7,14,19,12,15,16,32,26,18,13,35,17,8/E:(3,4)(5,6)(9,10)(12,13)/rA:35cCCCCCCCOCCCCOCCCONCCCCCCCNCCCCCN+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:	C₂₈H₃₆N₃O₄₊
All Atoms:	71
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	-19.0231
Area:	738.074
Solvation:	-37.475
Coulombic:	-27.3722

Bond Count [?]

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

Chemical Properties

Molecular Weight:	478.603
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	4.37
LogP (Chemaxon):	0.66

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