ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5651033

CCCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4cccc(c4)Cl)[O-]

Chemical ID:

5651033

Name [?]:

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

SMILES [?]:

CCCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4cccc(c4)Cl)[O-]

InChi [?]:

InChI=1/C26H29ClN2O5/c1-2-14-34-21-8-6-18(7-9-21)24(30)22-23(19-4-3-5-20(27)17-19)29(26(32)25(22)31)11-10-28-12-15-33-16-13-28/h3-9,17,23,30H,2,10-16H2,1H3

InChi Info:

AuxInfo=1/1/N:1,2,29,28,30,7,9,6,10,20,19,22,26,3,23,25,32,8,27,31,5,12,13,11,17,15,33,21,14,34,18,16,24,4/E:(6,7)(8,9)(12,13)(15,16)/rA:34cCCCOCCCCCCCCCNCOCOCCN+CCOCCCCCCCCClO-/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;s31;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₉ClN₂O₅
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-40.582
Area:	672.981
Solvation:	-57.4065
Coulombic:	-17.8406

Bond Count [?]

All:	37
Single:	28
Double:	9
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	484.972
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.33
LogP (Chemaxon):	1.33

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