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Chemical ID: 7460566

CC(C)COc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccccc3)[O-]

Chemical ID:

7460566

Name [?]:

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

SMILES [?]:

CC(C)COc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccccc3)[O-]

InChi [?]:

InChI=1/C26H32N2O4/c1-18(2)17-32-21-13-11-20(12-14-21)24(29)22-23(19-9-6-5-7-10-19)28(26(31)25(22)30)16-8-15-27(3)4/h5-7,9-14,18,23,29H,8,15-17H2,1-4H3

InChi Info:

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

Chemical Details

Atom Count

Formula:	C₂₆H₃₂N₂O₄
All Atoms:	64
Heavy Atoms:	32
Chiral Atoms:	None

ZAP Information [?]

Total:	-41.6796
Area:	654.09
Solvation:	-58.0319
Coulombic:	-11.4329

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	9
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.76
LogP (Chemaxon):	None

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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