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Chemical ID: 5678081

CCCCOc1ccc(cc1C)C(=C2C(N(C(=O)C2=O)CC[NH+](C)C)c3ccncc3)[O-]

Chemical ID:

5678081

Name [?]:

(4-butoxy-3-methyl-phenyl)-[1-(2-dimethylammonioethyl)-4,5-dioxo-2-(4-pyridyl)pyrrolidin-3-ylidene]-methanolate

SMILES [?]:

CCCCOc1ccc(cc1C)C(=C2C(N(C(=O)C2=O)CC[NH+](C)C)c3ccncc3)[O-]

InChi [?]:

InChI=1/C25H31N3O4/c1-5-6-15-32-20-8-7-19(16-17(20)2)23(29)21-22(18-9-11-26-12-10-18)28(14-13-27(3)4)25(31)24(21)30/h7-12,16,22,29H,5-6,13-15H2,1-4H3

InChi Info:

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

Chemical Details

Atom Count

Formula:	C₂₅H₃₁N₃O₄
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	-40.8096
Area:	663.576
Solvation:	-57.399
Coulombic:	-14.5292

Bond Count [?]

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

Chemical Properties

Molecular Weight:	437.531
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.65
LogP (Chemaxon):	-0.54

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