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Chemical ID: 7170114

CC(C)c1ccc(cc1)C2C(=C(C(=O)N2CC[NH+](C)C)O)C(=O)c3cccc(c3)OC

Chemical ID:

7170114

Name [?]:

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

SMILES [?]:

CC(C)c1ccc(cc1)C2C(=C(C(=O)N2CC[NH+](C)C)O)C(=O)c3cccc(c3)OC

InChi [?]:

InChI=1/C25H30N2O4/c1-16(2)17-9-11-18(12-10-17)22-21(23(28)19-7-6-8-20(15-19)31-5)24(29)25(30)27(22)14-13-26(3)4/h6-12,15-16,22,29H,13-14H2,1-5H3/p+1

InChi Info:

AuxInfo=1/1/N:1,3,19,20,31,26,25,27,5,9,6,8,17,16,29,2,4,7,24,28,11,10,22,12,13,18,15,23,21,14,30/E:(1,2)(3,4)(9,10)(11,12)/rA:31cCCCCCCCCCCCCCONCCN+CCOCOCCCCCCOC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;d13;s10s13;s15;s16;s17;s18;s18;s12;s11;d22;s22;s24;d25;s26;d27;d24s28;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	-20.7832
Area:	659.088
Solvation:	-37.2604
Coulombic:	-19.7199

Bond Count [?]

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

Chemical Properties

Molecular Weight:	423.525
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.37
LogP (Chemaxon):	0.74

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