(1-benzyl-1-methylpiperidin-1-ium-4-yl) hexadecyl phosphate

C29H52NO4P — CID 23641432

IUPAC(1-benzyl-1-methylpiperidin-1-ium-4-yl) hexadecyl phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(Cc2ccccc2)CC1
InChIInChI=1S/C29H52NO4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26-33-35(31,32)34-29-22-24-30(2,25-23-29)27-28-20-17-16-18-21-28/h16-18,20-21,29H,3-15,19,22-27H2,1-2H3
InChIKeyUNAPOOACNMVLHC-UHFFFAOYSA-N
MW509.71 g/mol
LogP7.78
Rot. Bonds20

About (1-benzyl-1-methylpiperidin-1-ium-4-yl) hexadecyl phosphate

(1-benzyl-1-methylpiperidin-1-ium-4-yl) hexadecyl phosphate (PubChem CID 23641432) has the molecular formula C29H52NO4P and a molecular weight of 509.71 g/mol. Its IUPAC name is (1-benzyl-1-methylpiperidin-1-ium-4-yl) hexadecyl phosphate.

Molecular Properties

Compound Name(1-benzyl-1-methylpiperidin-1-ium-4-yl) hexadecyl phosphate
PubChem CID23641432
Molecular FormulaC29H52NO4P
Molecular Weight509.71 g/mol
Exact Mass509.36
IUPAC Name(1-benzyl-1-methylpiperidin-1-ium-4-yl) hexadecyl phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(Cc2ccccc2)CC1
InChIInChI=1S/C29H52NO4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26-33-35(31,32)34-29-22-24-30(2,25-23-29)27-28-20-17-16-18-21-28/h16-18,20-21,29H,3-15,19,22-27H2,1-2H3
InChIKeyUNAPOOACNMVLHC-UHFFFAOYSA-N
XLogP7.78
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.71
LogP ≤ 57.78
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'}

Analyze (1-benzyl-1-methylpiperidin-1-ium-4-yl) hexadecyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-1-methylpiperidin-1-ium-4-yl) hexadecyl phosphate?
The IUPAC name of (1-benzyl-1-methylpiperidin-1-ium-4-yl) hexadecyl phosphate (CID 23641432) is (1-benzyl-1-methylpiperidin-1-ium-4-yl) hexadecyl phosphate.
What is the SMILES notation for (1-benzyl-1-methylpiperidin-1-ium-4-yl) hexadecyl phosphate?
The canonical SMILES for (1-benzyl-1-methylpiperidin-1-ium-4-yl) hexadecyl phosphate is CCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(Cc2ccccc2)CC1.
What is the InChIKey of (1-benzyl-1-methylpiperidin-1-ium-4-yl) hexadecyl phosphate?
The InChIKey is UNAPOOACNMVLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52NO4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26-33-35(31,32)34-29-22-24-30(2,25-23-29)27-28-20-17-16-18-21-28/h16-18,20-21,29H,3-15,19,22-27H2,1-2H3.
What are the key properties of (1-benzyl-1-methylpiperidin-1-ium-4-yl) hexadecyl phosphate?
(1-benzyl-1-methylpiperidin-1-ium-4-yl) hexadecyl phosphate has a molecular weight of 509.71 g/mol, XLogP of 7.78, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-1-methylpiperidin-1-ium-4-yl) hexadecyl phosphate is sourced from PubChem (CID 23641432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).