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Chemical ID: 6928395

C[NH+](C)CC(=O)C(CCN1CCC(CC1)(c2ccc(cc2)Cl)O)(c3ccccc3)c4ccccc4

Chemical ID:

6928395

Name [?]:

[5-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-2-oxo-3,3-diphenyl-pentyl]-dimethyl-ammonium

SMILES [?]:

C[NH+](C)CC(=O)C(CCN1CCC(CC1)(c2ccc(cc2)Cl)O)(c3ccccc3)c4ccccc4

InChi [?]:

InChI=1/C30H35ClN2O2/c1-32(2)23-28(34)30(25-9-5-3-6-10-25,26-11-7-4-8-12-26)19-22-33-20-17-29(35,18-21-33)24-13-15-27(31)16-14-24/h3-16,35H,17-23H2,1-2H3/p+1

InChi Info:

AuxInfo=1/1/N:1,3,27,33,26,28,32,34,25,29,31,35,17,21,18,20,12,14,8,11,15,9,4,16,24,30,19,5,13,7,22,2,10,6,23/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(20,21)(25,26)/rA:35nCN+CCCOCCCNCCCCCCCCCCCClOCCCCCCCCCCCC/rB:s1;s2;s2;s4;d5;s5;s7;s8;s9;s10;s11;s12;s13;s10s14;s13;s16;d17;s18;d19;d16s20;s19;s13;s7;s24;d25;s26;d27;d24s28;s7;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₆ClN₂O₂₊
All Atoms:	71
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	-15.5683
Area:	730.382
Solvation:	-33.8279
Coulombic:	-4.20391

Bond Count [?]

All:	38
Single:	28
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	492.072
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	5.32
LogP (Chemaxon):	5.88

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