ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7184477

CCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(C)C)CCC[NH+](C)C)O

Chemical ID:

7184477

Name [?]:

3-[4-hydroxy-2-(4-isopropylphenyl)-5-oxo-3-(4-propoxybenzoyl)-2H-pyrrol-1-yl]propyl-dimethyl-ammonium

SMILES [?]:

CCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(C)C)CCC[NH+](C)C)O

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,26,27,32,33,2,29,21,23,20,24,7,9,6,10,30,28,3,25,22,19,8,5,13,18,11,14,15,31,17,12,34,16,4/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)/rA:34cCCCOCCCCCCCOCCCONCCCCCCCCCCCCCN+CCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s22;s25;s25;s17;s28;s29;s30;s31;s31;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₇N₂O₄₊
All Atoms:	71
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-18.546
Area:	721.005
Solvation:	-36.5711
Coulombic:	-21.7835

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	465.604
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	5.51
LogP (Chemaxon):	1.19

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