potassium;6-(4-benzoylphenoxy)hexyl-[2-[dodecyl(dimethyl)azaniumyl]ethyl]-methyl-propylazanium;[4-(6-bromohexoxy)phenyl]-phenylmethanone;N-methyl-N-propylpropanamide;pentane;hydroxide;diiodide

C70H115BrI2KN3O6 — CID 160561689

IUPACpotassium;6-(4-benzoylphenoxy)hexyl-[2-[dodecyl(dimethyl)azaniumyl]ethyl]-methyl-propylazanium;[4-(6-bromohexoxy)phenyl]-phenylmethanone;N-methyl-N-propylpropanamide;pentane;hydroxide;diiodide
SMILESCCCCC.CCCCCCCCCCCC[N+](C)(C)CC[N+](C)(CCC)CCCCCCOc1ccc(C(=O)c2ccccc2)cc1.CCCN(C)C(=O)CC.O=C(c1ccccc1)c1ccc(OCCCCCCBr)cc1.[I-].[I-].[K+].[OH-]
InChIInChI=1S/C39H66N2O2.C19H21BrO2.C7H15NO.C5H12.2HI.K.H2O/c1-6-8-9-10-11-12-13-14-15-21-31-40(3,4)33-34-41(5,30-7-2)32-22-16-17-23-35-43-38-28-26-37(27-29-38)39(42)36-24-19-18-20-25-36;20-14-6-1-2-7-15-22-18-12-10-17(11-13-18)19(21)16-8-4-3-5-9-16;1-4-6-8(3)7(9)5-2;1-3-5-4-2;;;;/h18-20,24-29H,6-17,21-23,30-35H2,1-5H3;3-5,8-13H,1-2,6-7,14-15H2;4-6H2,1-3H3;3-5H2,1-2H3;2*1H;;1H2/q+2;;;;;;+1;/p-3
InChIKeyQUXUCHQBKVHWCI-UHFFFAOYSA-K
MW1467.51 g/mol
LogP9.26
Rot. Bonds40

About potassium;6-(4-benzoylphenoxy)hexyl-[2-[dodecyl(dimethyl)azaniumyl]ethyl]-methyl-propylazanium;[4-(6-bromohexoxy)phenyl]-phenylmethanone;N-methyl-N-propylpropanamide;pentane;hydroxide;diiodide

potassium;6-(4-benzoylphenoxy)hexyl-[2-[dodecyl(dimethyl)azaniumyl]ethyl]-methyl-propylazanium;[4-(6-bromohexoxy)phenyl]-phenylmethanone;N-methyl-N-propylpropanamide;pentane;hydroxide;diiodide (PubChem CID 160561689) has the molecular formula C70H115BrI2KN3O6 and a molecular weight of 1467.51 g/mol. Its IUPAC name is potassium;6-(4-benzoylphenoxy)hexyl-[2-[dodecyl(dimethyl)azaniumyl]ethyl]-methyl-propylazanium;[4-(6-bromohexoxy)phenyl]-phenylmethanone;N-methyl-N-propylpropanamide;pentane;hydroxide;diiodide.

Molecular Properties

Compound Namepotassium;6-(4-benzoylphenoxy)hexyl-[2-[dodecyl(dimethyl)azaniumyl]ethyl]-methyl-propylazanium;[4-(6-bromohexoxy)phenyl]-phenylmethanone;N-methyl-N-propylpropanamide;pentane;hydroxide;diiodide
PubChem CID160561689
Molecular FormulaC70H115BrI2KN3O6
Molecular Weight1467.51 g/mol
Exact Mass1465.57
IUPAC Namepotassium;6-(4-benzoylphenoxy)hexyl-[2-[dodecyl(dimethyl)azaniumyl]ethyl]-methyl-propylazanium;[4-(6-bromohexoxy)phenyl]-phenylmethanone;N-methyl-N-propylpropanamide;pentane;hydroxide;diiodide
SMILESCCCCC.CCCCCCCCCCCC[N+](C)(C)CC[N+](C)(CCC)CCCCCCOc1ccc(C(=O)c2ccccc2)cc1.CCCN(C)C(=O)CC.O=C(c1ccccc1)c1ccc(OCCCCCCBr)cc1.[I-].[I-].[K+].[OH-]
InChIInChI=1S/C39H66N2O2.C19H21BrO2.C7H15NO.C5H12.2HI.K.H2O/c1-6-8-9-10-11-12-13-14-15-21-31-40(3,4)33-34-41(5,30-7-2)32-22-16-17-23-35-43-38-28-26-37(27-29-38)39(42)36-24-19-18-20-25-36;20-14-6-1-2-7-15-22-18-12-10-17(11-13-18)19(21)16-8-4-3-5-9-16;1-4-6-8(3)7(9)5-2;1-3-5-4-2;;;;/h18-20,24-29H,6-17,21-23,30-35H2,1-5H3;3-5,8-13H,1-2,6-7,14-15H2;4-6H2,1-3H3;3-5H2,1-2H3;2*1H;;1H2/q+2;;;;;;+1;/p-3
InChIKeyQUXUCHQBKVHWCI-UHFFFAOYSA-K
XLogP9.26
TPSA102.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001467.51
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze potassium;6-(4-benzoylphenoxy)hexyl-[2-[dodecyl(dimethyl)azaniumyl]ethyl]-methyl-propylazanium;[4-(6-bromohexoxy)phenyl]-phenylmethanone;N-methyl-N-propylpropanamide;pentane;hydroxide;diiodide with MolForge

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Related Compounds

3-(4-benzoylphenoxy)propyl-dimethyl-octadecylazanium bromide
CID 154729646
[4-[3-[methyl(octadecyl)amino]propoxy]phenyl]-phenylmethanone
CID 118461102
[4-[9-(dimethylamino)nonoxy]phenyl]-phenylmethanone
CID 19760990
[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
3-(4-benzoyl-3-hydroxyphenoxy)propyl-dodecyl-dimethylazanium
CID 59746989
decyl-ethyl-dimethylazanium;4-hexoxybenzoate
CID 162085634
3-(4-benzoylphenoxy)propyl-[3-(dimethylsulfamoylamino)propyl]-dimethylazanium
CID 126639105
2-[(4-benzoylphenyl)carbamoyloxy]ethyl-dimethyl-octylazanium
CID 163438936
(4-benzoylphenyl)methyl-dimethyl-octadecylazanium
CID 102045081
N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-N-methylpropanamide
CID 166643688
[4-[hydroxy(phenyl)methyl]phenyl]-(4-octoxyphenyl)methanone
CID 57009230
dimethyl-(2-phenoxyethyl)-tetradecylazanium bromide
CID 175368391

Frequently Asked Questions

What is the IUPAC name of potassium;6-(4-benzoylphenoxy)hexyl-[2-[dodecyl(dimethyl)azaniumyl]ethyl]-methyl-propylazanium;[4-(6-bromohexoxy)phenyl]-phenylmethanone;N-methyl-N-propylpropanamide;pentane;hydroxide;diiodide?
The IUPAC name of potassium;6-(4-benzoylphenoxy)hexyl-[2-[dodecyl(dimethyl)azaniumyl]ethyl]-methyl-propylazanium;[4-(6-bromohexoxy)phenyl]-phenylmethanone;N-methyl-N-propylpropanamide;pentane;hydroxide;diiodide (CID 160561689) is potassium;6-(4-benzoylphenoxy)hexyl-[2-[dodecyl(dimethyl)azaniumyl]ethyl]-methyl-propylazanium;[4-(6-bromohexoxy)phenyl]-phenylmethanone;N-methyl-N-propylpropanamide;pentane;hydroxide;diiodide.
What is the SMILES notation for potassium;6-(4-benzoylphenoxy)hexyl-[2-[dodecyl(dimethyl)azaniumyl]ethyl]-methyl-propylazanium;[4-(6-bromohexoxy)phenyl]-phenylmethanone;N-methyl-N-propylpropanamide;pentane;hydroxide;diiodide?
The canonical SMILES for potassium;6-(4-benzoylphenoxy)hexyl-[2-[dodecyl(dimethyl)azaniumyl]ethyl]-methyl-propylazanium;[4-(6-bromohexoxy)phenyl]-phenylmethanone;N-methyl-N-propylpropanamide;pentane;hydroxide;diiodide is CCCCC.CCCCCCCCCCCC[N+](C)(C)CC[N+](C)(CCC)CCCCCCOc1ccc(C(=O)c2ccccc2)cc1.CCCN(C)C(=O)CC.O=C(c1ccccc1)c1ccc(OCCCCCCBr)cc1.[I-].[I-].[K+].[OH-].
What is the InChIKey of potassium;6-(4-benzoylphenoxy)hexyl-[2-[dodecyl(dimethyl)azaniumyl]ethyl]-methyl-propylazanium;[4-(6-bromohexoxy)phenyl]-phenylmethanone;N-methyl-N-propylpropanamide;pentane;hydroxide;diiodide?
The InChIKey is QUXUCHQBKVHWCI-UHFFFAOYSA-K. The full InChI is InChI=1S/C39H66N2O2.C19H21BrO2.C7H15NO.C5H12.2HI.K.H2O/c1-6-8-9-10-11-12-13-14-15-21-31-40(3,4)33-34-41(5,30-7-2)32-22-16-17-23-35-43-38-28-26-37(27-29-38)39(42)36-24-19-18-20-25-36;20-14-6-1-2-7-15-22-18-12-10-17(11-13-18)19(21)16-8-4-3-5-9-16;1-4-6-8(3)7(9)5-2;1-3-5-4-2;;;;/h18-20,24-29H,6-17,21-23,30-35H2,1-5H3;3-5,8-13H,1-2,6-7,14-15H2;4-6H2,1-3H3;3-5H2,1-2H3;2*1H;;1H2/q+2;;;;;;+1;/p-3.
What are the key properties of potassium;6-(4-benzoylphenoxy)hexyl-[2-[dodecyl(dimethyl)azaniumyl]ethyl]-methyl-propylazanium;[4-(6-bromohexoxy)phenyl]-phenylmethanone;N-methyl-N-propylpropanamide;pentane;hydroxide;diiodide?
potassium;6-(4-benzoylphenoxy)hexyl-[2-[dodecyl(dimethyl)azaniumyl]ethyl]-methyl-propylazanium;[4-(6-bromohexoxy)phenyl]-phenylmethanone;N-methyl-N-propylpropanamide;pentane;hydroxide;diiodide has a molecular weight of 1467.51 g/mol, XLogP of 9.26, 40 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;6-(4-benzoylphenoxy)hexyl-[2-[dodecyl(dimethyl)azaniumyl]ethyl]-methyl-propylazanium;[4-(6-bromohexoxy)phenyl]-phenylmethanone;N-methyl-N-propylpropanamide;pentane;hydroxide;diiodide is sourced from PubChem (CID 160561689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).