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Chemical ID: 7190118

CCCCOc1ccc(c(c1)C)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(c(c3)OC)O)O

Chemical ID:

7190118

Name [?]:

3-[3-[(4-butoxy-2-methyl-phenyl)-hydroxy-methylene]-2-(4-hydroxy-3-methoxy-phenyl)-4,5-dioxo-pyrrolidin-1-yl]propyl-dimethyl-ammonium

SMILES [?]:

CCCCOc1ccc(c(c1)C)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(c(c3)OC)O)O

InChi [?]:

InChI=1/C28H36N2O6/c1-6-7-15-36-20-10-11-21(18(2)16-20)26(32)24-25(19-9-12-22(31)23(17-19)35-5)30(28(34)27(24)33)14-8-13-29(3)4/h9-12,16-17,25,31-32H,6-8,13-15H2,1-5H3/p+1

InChi Info:

AuxInfo=1/1/N:1,12,25,26,34,2,3,22,28,7,8,29,23,21,4,11,32,10,27,6,9,30,31,14,15,13,19,17,24,16,35,36,20,18,33,5/E:(3,4)/rA:36cCCCCOCCCCCCCCCCNCOCOCCCN+CCCCCCCCOCOO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;s9;w13;s14;s15;s16;d17;s14s17;d19;s16;s21;s22;s23;s24;s24;s15;s27;d28;s29;d30;d27s31;s31;s33;s30;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₇N₂O₆₊
All Atoms:	73
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	-22.4663
Area:	727.875
Solvation:	-40.6631
Coulombic:	-42.2919

Bond Count [?]

All:	38
Single:	29
Double:	9
Rotors:	11
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	497.603
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	3.98
LogP (Chemaxon):	-0.25

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