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Chemical ID: 5659807

CCCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(cc3)C)[O-]

Chemical ID:

5659807

Name [?]:

[1-(3-dimethylammoniopropyl)-4,5-dioxo-2-(p-tolyl)pyrrolidin-3-ylidene]-(4-propoxyphenyl)-methanolate

SMILES [?]:

CCCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(cc3)C)[O-]

InChi [?]:

InChI=1/C26H32N2O4/c1-5-17-32-21-13-11-20(12-14-21)24(29)22-23(19-9-7-18(2)8-10-19)28(26(31)25(22)30)16-6-15-27(3)4/h7-14,23,29H,5-6,15-17H2,1-4H3

InChi Info:

AuxInfo=1/1/N:1,31,23,24,2,20,27,29,26,30,7,9,6,10,21,19,3,28,25,8,5,12,13,11,17,15,22,14,32,18,16,4/E:(3,4)(7,8)(9,10)(11,12)(13,14)/rA:32cCCCOCCCCCCCCCNCOCOCCCN+CCCCCCCCCO-/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;s14;d15;s12s15;d17;s14;s19;s20;s21;s22;s22;s13;s25;d26;s27;d28;d25s29;s28;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₂N₂O₄
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	-41.7457
Area:	656.216
Solvation:	-58.1511
Coulombic:	-10.8726

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	436.543
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.9
LogP (Chemaxon):	-0.02

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