ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5677133

CCCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4cccnc4)[O-]

Chemical ID:

5677133

Name [?]:

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

SMILES [?]:

CCCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4cccnc4)[O-]

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,2,29,28,7,9,6,10,30,20,19,22,26,3,23,25,32,8,27,5,12,13,11,17,15,31,21,14,33,18,16,24,4/E:(5,6)(7,8)(12,13)(15,16)/rA:33cCCCOCCCCCCCCCNCOCOCCN+CCOCCCCCCNCO-/rB:s1;s2;s3;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:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	-40.8448
Area:	659.1
Solvation:	-57.3223
Coulombic:	-21.303

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	451.515
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	1.45
LogP (Chemaxon):	-0.44

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