dodecyl dihydrogen phosphate;1-methylpiperidine

C18H40NO4P — CID 174903900

IUPACdodecyl dihydrogen phosphate;1-methylpiperidine
SMILESCCCCCCCCCCCCOP(=O)(O)O.CN1CCCCC1
InChIInChI=1S/C12H27O4P.C6H13N/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-7-5-3-2-4-6-7/h2-12H2,1H3,(H2,13,14,15);2-6H2,1H3
InChIKeyCMBBZUHDKBBYPY-UHFFFAOYSA-N
MW365.50 g/mol
LogP5.12
Rot. Bonds12

About dodecyl dihydrogen phosphate;1-methylpiperidine

dodecyl dihydrogen phosphate;1-methylpiperidine (PubChem CID 174903900) has the molecular formula C18H40NO4P and a molecular weight of 365.50 g/mol. Its IUPAC name is dodecyl dihydrogen phosphate;1-methylpiperidine.

Molecular Properties

Compound Namedodecyl dihydrogen phosphate;1-methylpiperidine
PubChem CID174903900
Molecular FormulaC18H40NO4P
Molecular Weight365.50 g/mol
Exact Mass365.27
IUPAC Namedodecyl dihydrogen phosphate;1-methylpiperidine
SMILESCCCCCCCCCCCCOP(=O)(O)O.CN1CCCCC1
InChIInChI=1S/C12H27O4P.C6H13N/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-7-5-3-2-4-6-7/h2-12H2,1H3,(H2,13,14,15);2-6H2,1H3
InChIKeyCMBBZUHDKBBYPY-UHFFFAOYSA-N
XLogP5.12
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.50
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octatriacontyl dihydrogen phosphate
CID 140979287
heptyl dihydrogen phosphate;octyl dihydrogen phosphate
CID 160757103
pentatriacontyl dihydrogen phosphate
CID 164897229
hexadecyl dihydrogen phosphate;tetradecyl dihydrogen phosphate
CID 159430233
iron;octadecyl dihydrogen phosphate
CID 175059517
hexyl dihydrogen phosphate;neodymium
CID 174801976
dodecyl dihydrogen phosphate;indigane
CID 173026750
azane;octadecyl dihydrogen phosphate
CID 87905459
CID 170842594
CID 170842594
CID 170843971
CID 170843971
alumane;tridecyl dihydrogen phosphate
CID 173322009
ethanol;hexadecyl dihydrogen phosphate
CID 174523308

Frequently Asked Questions

What is the IUPAC name of dodecyl dihydrogen phosphate;1-methylpiperidine?
The IUPAC name of dodecyl dihydrogen phosphate;1-methylpiperidine (CID 174903900) is dodecyl dihydrogen phosphate;1-methylpiperidine.
What is the SMILES notation for dodecyl dihydrogen phosphate;1-methylpiperidine?
The canonical SMILES for dodecyl dihydrogen phosphate;1-methylpiperidine is CCCCCCCCCCCCOP(=O)(O)O.CN1CCCCC1.
What is the InChIKey of dodecyl dihydrogen phosphate;1-methylpiperidine?
The InChIKey is CMBBZUHDKBBYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27O4P.C6H13N/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-7-5-3-2-4-6-7/h2-12H2,1H3,(H2,13,14,15);2-6H2,1H3.
What are the key properties of dodecyl dihydrogen phosphate;1-methylpiperidine?
dodecyl dihydrogen phosphate;1-methylpiperidine has a molecular weight of 365.50 g/mol, XLogP of 5.12, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl dihydrogen phosphate;1-methylpiperidine is sourced from PubChem (CID 174903900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).