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Chemical ID: 7184578

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

Chemical ID:

7184578

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C26H32N2O5/c1-5-17-33-21-13-9-19(10-14-21)24(29)22-23(18-7-11-20(32-4)12-8-18)28(26(31)25(22)30)16-6-15-27(2)3/h7-14,23,30H,5-6,15-17H2,1-4H3/p+1

InChi Info:

AuxInfo=1/1/N:1,31,32,26,2,28,20,24,7,9,21,23,6,10,29,27,3,19,8,22,5,13,18,11,14,15,30,17,12,33,16,25,4/E:(2,3)(7,8)(9,10)(11,12)(13,14)/rA:33cCCCOCCCCCCCOCCCONCCCCCCCOCCCCN+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;s17;s27;s28;s29;s30;s30;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₃N₂O₅₊
All Atoms:	66
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	-20.5329
Area:	699.16
Solvation:	-38.0119
Coulombic:	-27.4835

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	453.551
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	4.02
LogP (Chemaxon):	-0.31

Name Annotations

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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