ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7446891

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

Chemical ID:

7446891

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C26H31N3O5/c1-18(2)34-21-6-4-20(5-7-21)24(30)22-23(19-8-10-27-11-9-19)29(26(32)25(22)31)13-3-12-28-14-16-33-17-15-28/h4-11,18,23,30H,3,12-17H2,1-2H3

InChi Info:

AuxInfo=1/1/N:1,3,20,7,9,6,10,29,33,30,32,21,19,23,27,24,26,2,28,8,5,12,13,11,17,15,31,22,14,34,18,16,25,4/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/rA:34cCCCOCCCCCCCCCNCOCOCCCN+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;s25;s22s26;s13;s28;d29;s30;d31;d28s32;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₁N₃O₅
All Atoms:	65
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-42.0379
Area:	682.859
Solvation:	-59.1094
Coulombic:	-19.992

Bond Count [?]

All:	37
Single:	28
Double:	9
Rotors:	8
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	465.542
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	1.91
LogP (Chemaxon):	-1.05

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