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Chemical ID: 7184608

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

Chemical ID:

7184608

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C25H29FN2O4/c1-4-16-32-20-12-8-18(9-13-20)23(29)21-22(17-6-10-19(26)11-7-17)28(25(31)24(21)30)15-5-14-27(2)3/h6-13,22,30H,4-5,14-16H2,1-3H3/p+1

InChi Info:

AuxInfo=1/1/N:1,30,31,2,27,20,24,7,9,21,23,6,10,28,26,3,19,8,22,5,13,18,11,14,15,25,29,17,12,32,16,4/E:(2,3)(6,7)(8,9)(10,11)(12,13)/rA:32cCCCOCCCCCCCOCCCONCCCCCCCFCCCN+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;s17;s26;s27;s28;s29;s29;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₀FN₂O₄₊
All Atoms:	62
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	-21.623
Area:	670.025
Solvation:	-38.3736
Coulombic:	-23.2889

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	441.515
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.27
LogP (Chemaxon):	0.05

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value