ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5671968

Cc1cc(ccc1C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4ccc(cc4)C(C)(C)C)[O-])OC

Chemical ID:

5671968

Name [?]:

(4-methoxy-2-methyl-phenyl)-[1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-4,5-dioxo-2-(4-tert-butylphenyl)-pyrrolidin-3-ylidene]-methanolate

SMILES [?]:

Cc1cc(ccc1C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4ccc(cc4)C(C)(C)C)[O-])OC

InChi [?]:

InChI=1/C29H36N2O5/c1-19-18-22(35-5)10-11-23(19)26(32)24-25(20-6-8-21(9-7-20)29(2,3)4)31(28(34)27(24)33)13-12-30-14-16-36-17-15-30/h6-11,18,25,32H,12-17H2,1-5H3

InChi Info:

AuxInfo=1/1/N:1,31,32,33,36,25,29,26,28,5,6,17,16,19,23,20,22,3,2,24,27,4,7,9,10,8,14,12,30,18,11,34,15,13,35,21/E:(2,3,4)(6,7)(8,9)(14,15)(16,17)/rA:36cCCCCCCCCCCNCOCOCCN+CCOCCCCCCCCCCCCO-OC/rB:s1;s2;d3;s4;d5;d2s6;s7;w8;s9;s10;s11;d12;s9s12;d14;s11;s16;s17;s18;s19;s20;s21;s18s22;s10;s24;d25;s26;d27;d24s28;s27;s30;s30;s30;s8;s4;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₆N₂O₅
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	-39.8122
Area:	685.804
Solvation:	-56.9573
Coulombic:	-17.1764

Bond Count [?]

All:	39
Single:	30
Double:	9
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	492.607
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.18
LogP (Chemaxon):	2.45

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