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Chemical ID: 7179850

CCCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccccc3)O

Chemical ID:

7179850

Name [?]:

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

SMILES [?]:

CCCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccccc3)O

InChi [?]:

InChI=1/C25H30N2O4/c1-4-17-31-20-13-11-19(12-14-20)23(28)21-22(18-9-6-5-7-10-18)27(25(30)24(21)29)16-8-15-26(2)3/h5-7,9-14,22,28H,4,8,15-17H2,1-3H3/p+1

InChi Info:

AuxInfo=1/1/N:1,23,24,2,28,27,29,20,26,30,7,9,6,10,21,19,3,25,8,5,12,13,11,17,15,22,14,31,18,16,4/E:(2,3)(6,7)(9,10)(11,12)(13,14)/rA:31cCCCOCCCCCCCCCNCOCOCCCN+CCCCCCCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;s14;d15;s12s15;d17;s14;s19;s20;s21;s22;s22;s13;s25;d26;s27;d28;d25s29;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₁N₂O₄₊
All Atoms:	62
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	-20.8583
Area:	635.044
Solvation:	-36.7344
Coulombic:	-22.0138

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	423.525
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	3.46
LogP (Chemaxon):	-0.51

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value