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Chemical ID: 7186306

CCCOc1cccc(c1)C2C(=C(C(=O)N2CCC[NH+](CC)CC)O)C(=O)c3ccc(cc3)C

Chemical ID:

7186306

Name [?]:

diethyl-[3-[3-hydroxy-4-(4-methylbenzoyl)-2-oxo-5-(3-propoxyphenyl)-5H-pyrrol-1-yl]propyl]ammonium

SMILES [?]:

CCCOc1cccc(c1)C2C(=C(C(=O)N2CCC[NH+](CC)CC)O)C(=O)c3ccc(cc3)C

InChi [?]:

InChI=1/C28H36N2O4/c1-5-18-34-23-11-8-10-22(19-23)25-24(26(31)21-14-12-20(4)13-15-21)27(32)28(33)30(25)17-9-16-29(6-2)7-3/h8,10-15,19,25,32H,5-7,9,16-18H2,1-4H3/p+1

InChi Info:

AuxInfo=1/1/N:1,22,24,34,2,21,23,7,18,8,6,30,32,29,33,19,17,3,10,31,28,9,5,12,11,26,13,14,20,16,27,25,15,4/E:(2,3)(6,7)(12,13)(14,15)/rA:34cCCCOCCCCCCCCCCONCCCN+CCCCOCOCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s20;s21;s20;s23;s13;s12;d26;s26;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₇N₂O₄₊
All Atoms:	71
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-16.656
Area:	730.363
Solvation:	-34.9151
Coulombic:	-22.0044

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	12
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	465.604
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	5.39
LogP (Chemaxon):	1.05

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