ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5687421

CCOc1ccc(cc1)C2C(=C(c3ccncc3)[O-])C(=O)C(=O)N2CCC[NH+](C)C

Chemical ID:

5687421

Name [?]:

[1-(3-dimethylammoniopropyl)-2-(4-ethoxyphenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(4-pyridyl)methanolate

SMILES [?]:

CCOc1ccc(cc1)C2C(=C(c3ccncc3)[O-])C(=O)C(=O)N2CCC[NH+](C)C

InChi [?]:

InChI=1/C23H27N3O4/c1-4-30-18-8-6-16(7-9-18)20-19(21(27)17-10-12-24-13-11-17)22(28)23(29)26(20)15-5-14-25(2)3/h6-13,20,27H,4-5,14-15H2,1-3H3

InChi Info:

AuxInfo=1/1/N:1,29,30,2,26,6,8,5,9,14,18,15,17,27,25,7,13,4,11,10,12,20,22,16,28,24,19,21,23,3/E:(2,3)(6,7)(8,9)(10,11)(12,13)/rA:30cCCOCCCCCCCCCCCCNCCO-COCONCCCN+CC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;w11;s12;s13;d14;s15;d16;d13s17;s12;s11;d20;s20;d22;s10s22;s24;s25;s26;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₇N₃O₄
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	-43.6403
Area:	637.898
Solvation:	-59.5877
Coulombic:	-12.7665

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	8
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	409.478
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	1.85
LogP (Chemaxon):	-2.7

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