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Chemical ID: 7195404

CCCOc1ccc(c(c1)C)C(=C2C(N(C(=O)C2=O)CC[NH+](C)C)c3ccc(cc3)OC)O

Chemical ID:

7195404

Name [?]:

2-[3-[hydroxy-(2-methyl-4-propoxy-phenyl)-methylene]-2-(4-methoxyphenyl)-4,5-dioxo-pyrrolidin-1-yl]ethyl-dimethyl-ammonium

SMILES [?]:

CCCOc1ccc(c(c1)C)C(=C2C(N(C(=O)C2=O)CC[NH+](C)C)c3ccc(cc3)OC)O

InChi [?]:

InChI=1/C26H32N2O5/c1-6-15-33-20-11-12-21(17(2)16-20)24(29)22-23(18-7-9-19(32-5)10-8-18)28(14-13-27(3)4)26(31)25(22)30/h7-12,16,23,29H,6,13-15H2,1-5H3/p+1

InChi Info:

AuxInfo=1/1/N:1,11,23,24,32,2,26,30,27,29,6,7,21,20,3,10,9,25,28,5,8,13,14,12,18,16,22,15,33,19,17,31,4/E:(3,4)(7,8)(9,10)/rA:33cCCCOCCCCCCCCCCNCOCOCCN+CCCCCCCCOCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s8;w12;s13;s14;s15;d16;s13s16;d18;s15;s20;s21;s22;s22;s14;s25;d26;s27;d28;d25s29;s28;s31;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₃N₂O₅₊
All Atoms:	66
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	-22.2205
Area:	668.166
Solvation:	-38.9246
Coulombic:	-26.3875

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	453.551
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.46
LogP (Chemaxon):	0.3

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value