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Chemical ID: 7447917

CC(C)Oc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4ccncc4)[O-]

Chemical ID:

7447917

Name [?]:

(4-isopropoxyphenyl)-[1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-4,5-dioxo-2-(4-pyridyl)pyrrolidin-3-ylidene]-methanolate

SMILES [?]:

CC(C)Oc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4ccncc4)[O-]

InChi [?]:

InChI=1/C25H29N3O5/c1-17(2)33-20-5-3-19(4-6-20)23(29)21-22(18-7-9-26-10-8-18)28(25(31)24(21)30)12-11-27-13-15-32-16-14-27/h3-10,17,22,29H,11-16H2,1-2H3

InChi Info:

AuxInfo=1/1/N:1,3,7,9,6,10,28,32,29,31,20,19,22,26,23,25,2,27,8,5,12,13,11,17,15,30,21,14,33,18,16,24,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/rA:33cCCCOCCCCCCCCCNCOCOCCN+CCOCCCCCNCCO-/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;s14;d15;s12s15;d17;s14;s19;s20;s21;s22;s23;s24;s21s25;s13;s27;d28;s29;d30;d27s31;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₉N₃O₅
All Atoms:	62
Heavy Atoms:	33
Chiral Atoms:	None

ZAP Information [?]

Total:	-41.0519
Area:	653.914
Solvation:	-57.3998
Coulombic:	-20.8338

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	7
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	1.55
LogP (Chemaxon):	None

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