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Chemical ID: 7173245

C[NH+](C)CCN1C(C(=C(c2ccc3c(c2)OCCO3)O)C(=O)C1=O)c4ccc(c(c4)Cl)Cl

Chemical ID:

7173245

Name [?]:

2-[2-(3,4-dichlorophenyl)-3-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl-hydroxy-methylene)-4,5-dioxo-pyrrolidin-1-yl]ethyl-dimethyl-ammonium

SMILES [?]:

C[NH+](C)CCN1C(C(=C(c2ccc3c(c2)OCCO3)O)C(=O)C1=O)c4ccc(c(c4)Cl)Cl

InChi [?]:

InChI=1/C23H22Cl2N2O5/c1-26(2)7-8-27-20(13-3-5-15(24)16(25)11-13)19(22(29)23(27)30)21(28)14-4-6-17-18(12-14)32-10-9-31-17/h3-6,11-12,20,28H,7-10H2,1-2H3/p+1

InChi Info:

AuxInfo=1/1/N:1,3,26,11,27,12,4,5,18,17,30,15,25,10,28,29,13,14,8,7,9,21,23,32,31,2,6,20,22,24,19,16/E:(1,2)/rA:32cCN+CCCNCCCCCCCCCOCCOOCOCOCCCCCCClCl/rB:s1;s2;s2;s4;s5;s6;s7;w8;s9;s10;d11;s12;d13;d10s14;s14;s16;s17;s13s18;s9;s8;d21;s6s21;d23;s7;s25;d26;s27;d28;d25s29;s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₃Cl₂N₂O₅₊
All Atoms:	55
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	-23.8342
Area:	624.28
Solvation:	-39.4412
Coulombic:	-26.7335

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	5
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	478.345
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.27
LogP (Chemaxon):	-0.72

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