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Chemical ID: 7452293

CC[NH+](CC)CCN1C(C(=C(c2ccc(cc2)OC(C)C)[O-])C(=O)C1=O)c3ccc(c(c3)Cl)Cl

Chemical ID:

7452293

Name [?]:

[2-(3,4-dichlorophenyl)-1-(2-diethylammonioethyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(4-isopropoxyphenyl)-methanolate

SMILES [?]:

CC[NH+](CC)CCN1C(C(=C(c2ccc(cc2)OC(C)C)[O-])C(=O)C1=O)c3ccc(c(c3)Cl)Cl

InChi [?]:

InChI=1/C26H30Cl2N2O4/c1-5-29(6-2)13-14-30-23(18-9-12-20(27)21(28)15-18)22(25(32)26(30)33)24(31)17-7-10-19(11-8-17)34-16(3)4/h7-12,15-16,23,31H,5-6,13-14H2,1-4H3

InChi Info:

AuxInfo=1/1/N:1,5,20,21,2,4,13,17,28,14,16,29,6,7,32,19,12,27,15,30,31,10,9,11,23,25,34,33,3,8,22,24,26,18/E:(1,2)(3,4)(5,6)(7,8)(10,11)/rA:34cCCN+CCCCNCCCCCCCCCOCCCO-COCOCCCCCCClCl/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;w10;s11;s12;d13;s14;d15;d12s16;s15;s18;s19;s19;s11;s10;d23;s8s23;d25;s9;s27;d28;s29;d30;d27s31;s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₀Cl₂N₂O₄
All Atoms:	64
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-36.6458
Area:	688.625
Solvation:	-53.8614
Coulombic:	-13.5966

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	505.433
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.3
LogP (Chemaxon):	1.14

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