ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5677620

Cc1cc(ccc1OC)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3cccnc3)[O-]

Chemical ID:

5677620

Name [?]:

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

SMILES [?]:

Cc1cc(ccc1OC)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3cccnc3)[O-]

InChi [?]:

InChI=1/C23H27N3O4/c1-15-13-16(8-9-18(15)30-4)21(27)19-20(17-7-5-10-24-14-17)26(23(29)22(19)28)12-6-11-25(2)3/h5,7-10,13-14,20,27H,6,11-12H2,1-4H3

InChi Info:

AuxInfo=1/1/N:1,22,23,9,26,19,25,5,6,27,20,18,3,29,2,4,24,7,11,12,10,16,14,28,21,13,30,17,15,8/E:(2,3)/rA:30cCCCCCCCOCCCCNCOCOCCCN+CCCCCCNCO-/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;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	-43.2953
Area:	608.776
Solvation:	-58.5148
Coulombic:	-13.3334

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	409.478
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	1.66
LogP (Chemaxon):	-2.28

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