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Chemical ID: 7200419

CCCOc1ccc(c(c1)C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)OC)CCC[NH+](C)C)O

Chemical ID:

7200419

Name [?]:

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

SMILES [?]:

CCCOc1ccc(c(c1)C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)OC)CCC[NH+](C)C)O

InChi [?]:

InChI=1/C27H34N2O5/c1-6-16-34-21-12-13-22(18(2)17-21)25(30)23-24(19-8-10-20(33-5)11-9-19)29(27(32)26(23)31)15-7-14-28(3)4/h8-13,17,24,31H,6-7,14-16H2,1-5H3/p+1

InChi Info:

AuxInfo=1/1/N:1,11,32,33,27,2,29,21,25,22,24,6,7,30,28,3,10,9,20,23,5,8,14,19,12,15,16,31,18,13,34,17,26,4/E:(3,4)(8,9)(10,11)/rA:34cCCCOCCCCCCCCOCCCONCCCCCCCOCCCCN+CCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s8;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s23;s26;s18;s28;s29;s30;s31;s31;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₅N₂O₅₊
All Atoms:	69
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-21.4261
Area:	680.267
Solvation:	-38.4327
Coulombic:	-26.8296

Bond Count [?]

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

Chemical Properties

Molecular Weight:	467.577
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	4.46
LogP (Chemaxon):	0.17

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value