ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7449713

CCc1ccc(cc1)C2C(=C(c3ccc(cc3)OCC(C)C)[O-])C(=O)C(=O)N2CCC[NH+](C)C

Chemical ID:

7449713

Name [?]:

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

SMILES [?]:

CCc1ccc(cc1)C2C(=C(c3ccc(cc3)OCC(C)C)[O-])C(=O)C(=O)N2CCC[NH+](C)C

InChi [?]:

InChI=1/C28H36N2O4/c1-6-20-8-10-21(11-9-20)25-24(27(32)28(33)30(25)17-7-16-29(4)5)26(31)22-12-14-23(15-13-22)34-18-19(2)3/h8-15,19,25,31H,6-7,16-18H2,1-5H3

InChi Info:

AuxInfo=1/1/N:1,21,22,33,34,2,30,4,8,5,7,13,17,14,16,31,29,19,20,3,6,12,15,10,9,11,24,26,32,28,23,25,27,18/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)/rA:34cCCCCCCCCCCCCCCCCCOCCCCO-COCONCCCN+CC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;w10;s11;s12;d13;s14;d15;d12s16;s15;s18;s19;s20;s20;s11;s10;d24;s24;d26;s9s26;s28;s29;s30;s31;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₆N₂O₄
All Atoms:	70
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-40.4355
Area:	732.966
Solvation:	-58.7596
Coulombic:	-10.9126

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	464.597
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.66
LogP (Chemaxon):	0.82

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