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Chemical ID: 5713224

C[NH+](C)CC(CCCCC(C[NH+](C)C)C(=O)c1ccc(cc1)OC)C(=O)c2ccc(cc2)OC

Chemical ID:

5713224

Name [?]:

[7-(dimethylammoniomethyl)-2-(4-methoxybenzoyl)-8-(4-methoxyphenyl)-8-oxo-octyl]-dimethyl-ammonium

SMILES [?]:

C[NH+](C)CC(CCCCC(C[NH+](C)C)C(=O)c1ccc(cc1)OC)C(=O)c2ccc(cc2)OC

InChi [?]:

InChI=1/C28H40N2O4/c1-29(2)19-23(27(31)21-11-15-25(33-5)16-12-21)9-7-8-10-24(20-30(3)4)28(32)22-13-17-26(34-6)18-14-22/h11-18,23-24H,7-10,19-20H2,1-6H3/p+2

InChi Info:

AuxInfo=1/1/N:1,3,13,14,34,24,7,8,6,9,28,32,18,22,29,31,19,21,4,11,27,17,5,10,30,20,25,15,2,12,26,16,33,23/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)/rA:34cCN+CCCCCCCCCN+CCCOCCCCCCOCCOCCCCCCOC/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s10;d15;s15;s17;d18;s19;d20;d17s21;s20;s23;s5;d25;s25;s27;d28;s29;d30;d27s31;s30;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₄₂N₂O₄₊₂
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	2

ZAP Information [?]

Total:	-66.2562
Area:	762.836
Solvation:	-85.3271
Coulombic:	49.4308

Bond Count [?]

All:	35
Single:	27
Double:	8
Rotors:	15
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	470.644
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.3
LogP (Chemaxon):	3.71

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value