ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7452598

CC(C)Oc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+]3CCOCC3)c4cccnc4)[O-]

Chemical ID:

7452598

Name [?]:

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

SMILES [?]:

CC(C)Oc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+]3CCOCC3)c4cccnc4)[O-]

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,3,30,20,29,7,9,6,10,31,21,19,23,27,24,26,33,2,8,28,5,12,13,11,17,15,32,22,14,34,18,16,25,4/E:(1,2)(6,7)(8,9)(13,14)(15,16)/rA:34cCCCOCCCCCCCCCNCOCOCCCN+CCOCCCCCCNCO-/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:	-41.3425
Area:	683.315
Solvation:	-58.4254
Coulombic:	-20.8151

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):	-1.02

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