sodium;deuterium monohydride;bis(dichloromethane);1-pentadecyl-3-[(3-pentadecylphenoxy)methoxy]benzene;3-pentadecylphenol;hydroxide

C66H115Cl4NaO4 — CID 159042814

IUPACsodium;deuterium monohydride;bis(dichloromethane);1-pentadecyl-3-[(3-pentadecylphenoxy)methoxy]benzene;3-pentadecylphenol;hydroxide
SMILESCCCCCCCCCCCCCCCc1cccc(O)c1.CCCCCCCCCCCCCCCc1cccc(OCOc2cccc(CCCCCCCCCCCCCCC)c2)c1.ClCCl.ClCCl.[H][2H].[Na+].[OH-]
InChIInChI=1S/C43H72O2.C21H36O.2CH2Cl2.Na.H2O.H2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-40-33-29-35-42(37-40)44-39-45-43-36-30-34-41(38-43)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20;2*2-1-3;;;/h29-30,33-38H,3-28,31-32,39H2,1-2H3;15,17-19,22H,2-14,16H2,1H3;2*1H2;;1H2;1H/q;;;;+1;;/p-1/i;;;;;;1+1
InChIKeyJWGXLUFDYLJZLE-KTTJZPQESA-M
MW1138.45 g/mol
LogP21.31
Rot. Bonds46

About sodium;deuterium monohydride;bis(dichloromethane);1-pentadecyl-3-[(3-pentadecylphenoxy)methoxy]benzene;3-pentadecylphenol;hydroxide

sodium;deuterium monohydride;bis(dichloromethane);1-pentadecyl-3-[(3-pentadecylphenoxy)methoxy]benzene;3-pentadecylphenol;hydroxide (PubChem CID 159042814) has the molecular formula C66H115Cl4NaO4 and a molecular weight of 1138.45 g/mol. Its IUPAC name is sodium;deuterium monohydride;bis(dichloromethane);1-pentadecyl-3-[(3-pentadecylphenoxy)methoxy]benzene;3-pentadecylphenol;hydroxide.

Molecular Properties

Compound Namesodium;deuterium monohydride;bis(dichloromethane);1-pentadecyl-3-[(3-pentadecylphenoxy)methoxy]benzene;3-pentadecylphenol;hydroxide
PubChem CID159042814
Molecular FormulaC66H115Cl4NaO4
Molecular Weight1138.45 g/mol
Exact Mass1135.75
IUPAC Namesodium;deuterium monohydride;bis(dichloromethane);1-pentadecyl-3-[(3-pentadecylphenoxy)methoxy]benzene;3-pentadecylphenol;hydroxide
SMILESCCCCCCCCCCCCCCCc1cccc(O)c1.CCCCCCCCCCCCCCCc1cccc(OCOc2cccc(CCCCCCCCCCCCCCC)c2)c1.ClCCl.ClCCl.[H][2H].[Na+].[OH-]
InChIInChI=1S/C43H72O2.C21H36O.2CH2Cl2.Na.H2O.H2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-40-33-29-35-42(37-40)44-39-45-43-36-30-34-41(38-43)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20;2*2-1-3;;;/h29-30,33-38H,3-28,31-32,39H2,1-2H3;15,17-19,22H,2-14,16H2,1H3;2*1H2;;1H2;1H/q;;;;+1;;/p-1/i;;;;;;1+1
InChIKeyJWGXLUFDYLJZLE-KTTJZPQESA-M
XLogP21.31
TPSA68.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds46
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001138.45
LogP ≤ 521.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-hentriacontylphenol
CID 101292722
3-octacosylphenol
CID 101292719
3-[12-(3-hydroxyphenyl)dodecyl]phenol
CID 169297924
1-methoxy-3-nonadecylbenzene
CID 154507578
3-dodecoxyphenol
CID 15719132
1-(6-chloro-2-methylhexoxy)-3-pentadecylbenzene
CID 54090557
2-methyl-5-nonylphenol;3-nonylphenol
CID 19003711
4-(3-pentadecylphenoxy)butanamide
CID 22354511
1-(3-chloro-2-methylhexoxy)-3-pentadecylbenzene
CID 173358957
2-(3-octoxyphenyl)ethanol
CID 141227544
1,3-di(tetradecyl)benzene
CID 91053224
formic acid;3-hexoxyphenol
CID 174800460

Frequently Asked Questions

What is the IUPAC name of sodium;deuterium monohydride;bis(dichloromethane);1-pentadecyl-3-[(3-pentadecylphenoxy)methoxy]benzene;3-pentadecylphenol;hydroxide?
The IUPAC name of sodium;deuterium monohydride;bis(dichloromethane);1-pentadecyl-3-[(3-pentadecylphenoxy)methoxy]benzene;3-pentadecylphenol;hydroxide (CID 159042814) is sodium;deuterium monohydride;bis(dichloromethane);1-pentadecyl-3-[(3-pentadecylphenoxy)methoxy]benzene;3-pentadecylphenol;hydroxide.
What is the SMILES notation for sodium;deuterium monohydride;bis(dichloromethane);1-pentadecyl-3-[(3-pentadecylphenoxy)methoxy]benzene;3-pentadecylphenol;hydroxide?
The canonical SMILES for sodium;deuterium monohydride;bis(dichloromethane);1-pentadecyl-3-[(3-pentadecylphenoxy)methoxy]benzene;3-pentadecylphenol;hydroxide is CCCCCCCCCCCCCCCc1cccc(O)c1.CCCCCCCCCCCCCCCc1cccc(OCOc2cccc(CCCCCCCCCCCCCCC)c2)c1.ClCCl.ClCCl.[H][2H].[Na+].[OH-].
What is the InChIKey of sodium;deuterium monohydride;bis(dichloromethane);1-pentadecyl-3-[(3-pentadecylphenoxy)methoxy]benzene;3-pentadecylphenol;hydroxide?
The InChIKey is JWGXLUFDYLJZLE-KTTJZPQESA-M. The full InChI is InChI=1S/C43H72O2.C21H36O.2CH2Cl2.Na.H2O.H2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-40-33-29-35-42(37-40)44-39-45-43-36-30-34-41(38-43)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20;2*2-1-3;;;/h29-30,33-38H,3-28,31-32,39H2,1-2H3;15,17-19,22H,2-14,16H2,1H3;2*1H2;;1H2;1H/q;;;;+1;;/p-1/i;;;;;;1+1.
What are the key properties of sodium;deuterium monohydride;bis(dichloromethane);1-pentadecyl-3-[(3-pentadecylphenoxy)methoxy]benzene;3-pentadecylphenol;hydroxide?
sodium;deuterium monohydride;bis(dichloromethane);1-pentadecyl-3-[(3-pentadecylphenoxy)methoxy]benzene;3-pentadecylphenol;hydroxide has a molecular weight of 1138.45 g/mol, XLogP of 21.31, 46 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;deuterium monohydride;bis(dichloromethane);1-pentadecyl-3-[(3-pentadecylphenoxy)methoxy]benzene;3-pentadecylphenol;hydroxide is sourced from PubChem (CID 159042814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).