hexadecyl [1-methyl-1-(2-phenylethyl)piperidin-1-ium-4-yl] phosphate;dihydrate

C30H58NO6P — CID 45271318

IUPAChexadecyl [1-methyl-1-(2-phenylethyl)piperidin-1-ium-4-yl] phosphate;dihydrate
SMILESCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(CCc2ccccc2)CC1.O.O
InChIInChI=1S/C30H54NO4P.2H2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-28-34-36(32,33)35-30-23-26-31(2,27-24-30)25-22-29-20-17-16-18-21-29;;/h16-18,20-21,30H,3-15,19,22-28H2,1-2H3;2*1H2
InChIKeyJNXBKUIDVDCLSN-UHFFFAOYSA-N
MW559.77 g/mol
LogP6.17
Rot. Bonds21

About hexadecyl [1-methyl-1-(2-phenylethyl)piperidin-1-ium-4-yl] phosphate;dihydrate

hexadecyl [1-methyl-1-(2-phenylethyl)piperidin-1-ium-4-yl] phosphate;dihydrate (PubChem CID 45271318) has the molecular formula C30H58NO6P and a molecular weight of 559.77 g/mol. Its IUPAC name is hexadecyl [1-methyl-1-(2-phenylethyl)piperidin-1-ium-4-yl] phosphate;dihydrate.

Molecular Properties

Compound Namehexadecyl [1-methyl-1-(2-phenylethyl)piperidin-1-ium-4-yl] phosphate;dihydrate
PubChem CID45271318
Molecular FormulaC30H58NO6P
Molecular Weight559.77 g/mol
Exact Mass559.40
IUPAC Namehexadecyl [1-methyl-1-(2-phenylethyl)piperidin-1-ium-4-yl] phosphate;dihydrate
SMILESCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(CCc2ccccc2)CC1.O.O
InChIInChI=1S/C30H54NO4P.2H2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-28-34-36(32,33)35-30-23-26-31(2,27-24-30)25-22-29-20-17-16-18-21-29;;/h16-18,20-21,30H,3-15,19,22-28H2,1-2H3;2*1H2
InChIKeyJNXBKUIDVDCLSN-UHFFFAOYSA-N
XLogP6.17
TPSA121.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.77
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexadecyl [1-methyl-1-(2-phenylethyl)piperidin-1-ium-4-yl] phosphate;dihydrate?
The IUPAC name of hexadecyl [1-methyl-1-(2-phenylethyl)piperidin-1-ium-4-yl] phosphate;dihydrate (CID 45271318) is hexadecyl [1-methyl-1-(2-phenylethyl)piperidin-1-ium-4-yl] phosphate;dihydrate.
What is the SMILES notation for hexadecyl [1-methyl-1-(2-phenylethyl)piperidin-1-ium-4-yl] phosphate;dihydrate?
The canonical SMILES for hexadecyl [1-methyl-1-(2-phenylethyl)piperidin-1-ium-4-yl] phosphate;dihydrate is CCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(CCc2ccccc2)CC1.O.O.
What is the InChIKey of hexadecyl [1-methyl-1-(2-phenylethyl)piperidin-1-ium-4-yl] phosphate;dihydrate?
The InChIKey is JNXBKUIDVDCLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54NO4P.2H2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-28-34-36(32,33)35-30-23-26-31(2,27-24-30)25-22-29-20-17-16-18-21-29;;/h16-18,20-21,30H,3-15,19,22-28H2,1-2H3;2*1H2.
What are the key properties of hexadecyl [1-methyl-1-(2-phenylethyl)piperidin-1-ium-4-yl] phosphate;dihydrate?
hexadecyl [1-methyl-1-(2-phenylethyl)piperidin-1-ium-4-yl] phosphate;dihydrate has a molecular weight of 559.77 g/mol, XLogP of 6.17, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl [1-methyl-1-(2-phenylethyl)piperidin-1-ium-4-yl] phosphate;dihydrate is sourced from PubChem (CID 45271318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).