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Chemical ID: 7150863

CCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C)CC[NH+](C)C)O

Chemical ID:

7150863

Name [?]:

2-[4-(4-ethoxy-3-methyl-benzoyl)-3-hydroxy-2-oxo-5-(p-tolyl)-5H-pyrrol-1-yl]ethyl-dimethyl-ammonium

SMILES [?]:

CCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C)CC[NH+](C)C)O

InChi [?]:

InChI=1/C25H30N2O4/c1-6-31-20-12-11-19(15-17(20)3)23(28)21-22(18-9-7-16(2)8-10-18)27(14-13-26(4)5)25(30)24(21)29/h7-12,15,22,29H,6,13-14H2,1-5H3/p+1

InChi Info:

AuxInfo=1/1/N:1,25,10,29,30,2,21,23,20,24,6,5,27,26,8,22,9,19,7,4,13,18,11,14,15,28,17,12,31,16,3/E:(4,5)(7,8)(9,10)/rA:31cCCOCCCCCCCCOCCCONCCCCCCCCCCN+CCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s7;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s22;s17;s26;s27;s28;s28;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₁N₂O₄₊
All Atoms:	62
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	-20.6821
Area:	664.787
Solvation:	-37.3018
Coulombic:	-19.0856

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	423.525
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.05
LogP (Chemaxon):	0.8

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