ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7444684

CC(C)COc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+](C)C)c3ccncc3)[O-]

Chemical ID:

7444684

Name [?]:

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

SMILES [?]:

CC(C)COc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+](C)C)c3ccncc3)[O-]

InChi [?]:

InChI=1/C24H29N3O4/c1-16(2)15-31-19-7-5-18(6-8-19)22(28)20-21(17-9-11-25-12-10-17)27(14-13-26(3)4)24(30)23(20)29/h5-12,16,21,28H,13-15H2,1-4H3

InChi Info:

AuxInfo=1/1/N:1,3,23,24,8,10,7,11,26,30,27,29,21,20,4,2,25,9,6,13,14,12,18,16,28,22,15,31,19,17,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:31cCCCCOCCCCCCCCCNCOCOCCN+CCCCCNCCO-/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s9;w12;s13;s14;s15;d16;s13s16;d18;s15;s20;s21;s22;s22;s14;s25;d26;s27;d28;d25s29;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₉N₃O₄
All Atoms:	60
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	-40.7266
Area:	636.354
Solvation:	-56.6354
Coulombic:	-15.3812

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	423.505
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.15
LogP (Chemaxon):	-1.0

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