ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7462439

c1ccc(cc1)COc2ccc(cc2)C(=C3C(N(C(=O)C3=O)CC[NH+]4CCOCC4)c5ccncc5)[O-]

Chemical ID:

7462439

Name [?]:

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

SMILES [?]:

c1ccc(cc1)COc2ccc(cc2)C(=C3C(N(C(=O)C3=O)CC[NH+]4CCOCC4)c5ccncc5)[O-]

InChi [?]:

InChI=1/C29H29N3O5/c33-27(23-6-8-24(9-7-23)37-20-21-4-2-1-3-5-21)25-26(22-10-12-30-13-11-22)32(29(35)28(25)34)15-14-31-16-18-36-19-17-31/h1-13,26,33H,14-20H2

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,11,13,10,14,32,36,33,35,24,23,26,30,27,29,7,4,31,12,9,16,17,15,21,19,34,25,18,37,22,20,28,8/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/rA:37cCCCCCCCOCCCCCCCCCNCOCOCCN+CCOCCCCCNCCO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s12;w15;s16;s17;s18;d19;s16s19;d21;s18;s23;s24;s25;s26;s27;s28;s25s29;s17;s31;d32;s33;d34;d31s35;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₉N₃O₅
All Atoms:	66
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	-40.121
Area:	715.776
Solvation:	-58.0154
Coulombic:	-22.1584

Bond Count [?]

All:	41
Single:	29
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	499.558
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	2.38
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