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Chemical ID: 7451948

CC(C)COc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(cc3)Cl)[O-]

Chemical ID:

7451948

Name [?]:

[2-(4-chlorophenyl)-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(cc3)Cl)[O-]

InChi [?]:

InChI=1/C26H31ClN2O4/c1-17(2)16-33-21-12-8-19(9-13-21)24(30)22-23(18-6-10-20(27)11-7-18)29(26(32)25(22)31)15-5-14-28(3)4/h6-13,17,23,30H,5,14-16H2,1-4H3

InChi Info:

AuxInfo=1/1/N:1,3,24,25,21,27,31,8,10,28,30,7,11,22,20,4,2,26,9,29,6,13,14,12,18,16,32,23,15,33,19,17,5/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/rA:33cCCCCOCCCCCCCCCNCOCOCCCN+CCCCCCCCClO-/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;s29;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₁ClN₂O₄
All Atoms:	64
Heavy Atoms:	33
Chiral Atoms:	None

ZAP Information [?]

Total:	-41.1447
Area:	685.051
Solvation:	-58.2709
Coulombic:	-11.0914

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	9
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.38
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

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Chemical Mix	Source	External ID	Descriptor	Value