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Chemical ID: 5684222

CCCCOc1ccc(cc1C)C(=C2C(N(C(=O)C2=O)CCCOC)c3ccc[nH+]c3)[O-]

Chemical ID:

5684222

Name [?]:

(4-butoxy-3-methyl-phenyl)-[1-(3-methoxypropyl)-4,5-dioxo-2-(1H-pyridin-5-yl)pyrrolidin-3-ylidene]-methanolate

SMILES [?]:

CCCCOc1ccc(cc1C)C(=C2C(N(C(=O)C2=O)CCCOC)c3ccc[nH+]c3)[O-]

InChi [?]:

InChI=1/C25H30N2O5/c1-4-5-14-32-20-10-9-18(15-17(20)2)23(28)21-22(19-8-6-11-26-16-19)27(12-7-13-31-3)25(30)24(21)29/h6,8-11,15-16,22,28H,4-5,7,12-14H2,1-3H3

InChi Info:

AuxInfo=1/1/N:1,12,25,2,3,28,22,27,8,7,29,21,23,4,10,31,11,9,26,6,14,15,13,19,17,30,16,32,20,18,24,5/rA:32cCCCCOCCCCCCCCCCNCOCOCCCOCCCCCN+CO-/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s9;w13;s14;s15;s16;d17;s14s17;d19;s16;s21;s22;s23;s24;s15;s26;d27;s28;d29;d26s30;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₀N₂O₅
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	-35.4223
Area:	672.49
Solvation:	-52.2345
Coulombic:	-46.315

Bond Count [?]

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

Chemical Properties

Molecular Weight:	438.516
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	2.96
LogP (Chemaxon):	1.47

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