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Chemical ID: 7452121

CC(C)COc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(c(c3)Cl)Cl)[O-]

Chemical ID:

7452121

Name [?]:

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

SMILES [?]:

CC(C)COc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(c(c3)Cl)Cl)[O-]

InChi [?]:

InChI=1/C26H30Cl2N2O4/c1-16(2)15-34-19-9-6-17(7-10-19)24(31)22-23(18-8-11-20(27)21(28)14-18)30(26(33)25(22)32)13-5-12-29(3)4/h6-11,14,16,23,31H,5,12-13,15H2,1-4H3

InChi Info:

AuxInfo=1/1/N:1,3,24,25,21,8,10,27,7,11,28,22,20,31,4,2,9,26,6,29,30,13,14,12,18,16,33,32,23,15,34,19,17,5/E:(1,2)(3,4)(6,7)(9,10)/rA:34cCCCCOCCCCCCCCCNCOCOCCCN+CCCCCCCCClClO-/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s9;w12;s13;s14;s15;d16;s13s16;d18;s15;s20;s21;s22;s23;s23;s14;s26;d27;s28;d29;d26s30;s30;s29;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₀Cl₂N₂O₄
All Atoms:	64
Heavy Atoms:	34
Chiral Atoms:	None

ZAP Information [?]

Total:	-41.021
Area:	684.873
Solvation:	-58.1428
Coulombic:	-11.602

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	9
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	5.0
LogP (Chemaxon):	None

Name Annotations

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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