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Chemical ID: 7451158

CC(C)COc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4ccncc4)[O-]

Chemical ID:

7451158

Name [?]:

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

SMILES [?]:

CC(C)COc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4ccncc4)[O-]

InChi [?]:

InChI=1/C26H31N3O5/c1-18(2)17-34-21-5-3-20(4-6-21)24(30)22-23(19-7-9-27-10-8-19)29(26(32)25(22)31)12-11-28-13-15-33-16-14-28/h3-10,18,23,30H,11-17H2,1-2H3

InChi Info:

AuxInfo=1/1/N:1,3,8,10,7,11,29,33,30,32,21,20,23,27,24,26,4,2,28,9,6,13,14,12,18,16,31,22,15,34,19,17,25,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/rA:34cCCCCOCCCCCCCCCNCOCOCCN+CCOCCCCCNCCO-/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s9;w12;s13;s14;s15;d16;s13s16;d18;s15;s20;s21;s22;s23;s24;s25;s22s26;s14;s28;d29;s30;d31;d28s32;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₁N₃O₅
All Atoms:	65
Heavy Atoms:	34
Chiral Atoms:	None

ZAP Information [?]

Total:	-40.8491
Area:	678.342
Solvation:	-57.8076
Coulombic:	-21.0079

Bond Count [?]

All:	37
Single:	28
Double:	9
Rotors:	8
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	1.75
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