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Chemical ID: 7440642

CCCCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccccc3)[O-]

Chemical ID:

7440642

Name [?]:

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

SMILES [?]:

CCCCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccccc3)[O-]

InChi [?]:

InChI=1/C26H32N2O4/c1-4-5-18-32-21-14-12-20(13-15-21)24(29)22-23(19-10-7-6-8-11-19)28(26(31)25(22)30)17-9-16-27(2)3/h6-8,10-15,23,29H,4-5,9,16-18H2,1-3H3

InChi Info:

AuxInfo=1/1/N:1,24,25,2,3,29,28,30,21,27,31,8,10,7,11,22,20,4,26,9,6,13,14,12,18,16,23,15,32,19,17,5/E:(2,3)(7,8)(10,11)(12,13)(14,15)/rA:32cCCCCOCCCCCCCCCNCOCOCCCN+CCCCCCCCO-/rB:s1;s2;s3;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:	1

ZAP Information [?]

Total:	-41.3137
Area:	674.421
Solvation:	-58.1742
Coulombic:	-11.3916

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	10
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	436.543
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.03
LogP (Chemaxon):	-0.15

Name Annotations

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

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