ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5657834

Cc1cc(ccc1OC)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(cc3)Cl)[O-]

Chemical ID:

5657834

Name [?]:

[2-(4-chlorophenyl)-1-(3-dimethylammoniopropyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(4-methoxy-3-methyl-phenyl)-methanolate

SMILES [?]:

Cc1cc(ccc1OC)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(cc3)Cl)[O-]

InChi [?]:

InChI=1/C24H27ClN2O4/c1-15-14-17(8-11-19(15)31-4)22(28)20-21(16-6-9-18(25)10-7-16)27(24(30)23(20)29)13-5-12-26(2)3/h6-11,14,21,28H,5,12-13H2,1-4H3

InChi Info:

AuxInfo=1/1/N:1,22,23,9,19,25,29,5,26,28,6,20,18,3,2,24,4,27,7,11,12,10,16,14,30,21,13,31,17,15,8/E:(2,3)(6,7)(9,10)/rA:31cCCCCCCCOCCCCNCOCOCCCN+CCCCCCCCClO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;w10;s11;s12;s13;d14;s11s14;d16;s13;s18;s19;s20;s21;s21;s12;s24;d25;s26;d27;d24s28;s27;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₇ClN₂O₄
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	-42.6598
Area:	644.747
Solvation:	-58.7785
Coulombic:	-9.87317

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	442.935
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.53
LogP (Chemaxon):	-0.52

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