sodium;hexadecoxy dihydrogen phosphate;2-methanidylpropane

C20H44NaO5P — CID 170334823

IUPACsodium;hexadecoxy dihydrogen phosphate;2-methanidylpropane
SMILESCCCCCCCCCCCCCCCCOOP(=O)(O)O.[CH2-]C(C)C.[Na+]
InChIInChI=1S/C16H35O5P.C4H9.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21-22(17,18)19;1-4(2)3;/h2-16H2,1H3,(H2,17,18,19);4H,1H2,2-3H3;/q;-1;+1
InChIKeyVPOCYMGQXJVRLX-UHFFFAOYSA-N
MW418.53 g/mol
LogP3.99
Rot. Bonds17

About sodium;hexadecoxy dihydrogen phosphate;2-methanidylpropane

sodium;hexadecoxy dihydrogen phosphate;2-methanidylpropane (PubChem CID 170334823) has the molecular formula C20H44NaO5P and a molecular weight of 418.53 g/mol. Its IUPAC name is sodium;hexadecoxy dihydrogen phosphate;2-methanidylpropane.

Molecular Properties

Compound Namesodium;hexadecoxy dihydrogen phosphate;2-methanidylpropane
PubChem CID170334823
Molecular FormulaC20H44NaO5P
Molecular Weight418.53 g/mol
Exact Mass418.28
IUPAC Namesodium;hexadecoxy dihydrogen phosphate;2-methanidylpropane
SMILESCCCCCCCCCCCCCCCCOOP(=O)(O)O.[CH2-]C(C)C.[Na+]
InChIInChI=1S/C16H35O5P.C4H9.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21-22(17,18)19;1-4(2)3;/h2-16H2,1H3,(H2,17,18,19);4H,1H2,2-3H3;/q;-1;+1
InChIKeyVPOCYMGQXJVRLX-UHFFFAOYSA-N
XLogP3.99
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze sodium;hexadecoxy dihydrogen phosphate;2-methanidylpropane with MolForge

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

Launch Full Analysis

Related Compounds

CID 175712866
CID 175712866
dodecylperoxy dihydrogen phosphate
CID 54416216
16-butan-2-yloxyhexadecoxy dihydrogen phosphate
CID 175759326
2-hexadecylsulfanylethoxy dihydrogen phosphate
CID 87744656
butan-2-yloxy dodecoxy hydrogen phosphate
CID 171569215
decoxy ethyl hydrogen phosphate
CID 150858602
3-(dodecanoylamino)propoxy dihydrogen phosphate
CID 175895474
1-decoxypropan-2-yloxy dihydrogen phosphate
CID 18421173
sodium;hydride;tetradecyl dihydrogen phosphate
CID 173022959
sodium;butane;dodecyl dihydrogen phosphate
CID 175962348
octatriacontyl dihydrogen phosphate
CID 140979287
heptyl dihydrogen phosphate;octyl dihydrogen phosphate
CID 160757103

Frequently Asked Questions

What is the IUPAC name of sodium;hexadecoxy dihydrogen phosphate;2-methanidylpropane?
The IUPAC name of sodium;hexadecoxy dihydrogen phosphate;2-methanidylpropane (CID 170334823) is sodium;hexadecoxy dihydrogen phosphate;2-methanidylpropane.
What is the SMILES notation for sodium;hexadecoxy dihydrogen phosphate;2-methanidylpropane?
The canonical SMILES for sodium;hexadecoxy dihydrogen phosphate;2-methanidylpropane is CCCCCCCCCCCCCCCCOOP(=O)(O)O.[CH2-]C(C)C.[Na+].
What is the InChIKey of sodium;hexadecoxy dihydrogen phosphate;2-methanidylpropane?
The InChIKey is VPOCYMGQXJVRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35O5P.C4H9.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21-22(17,18)19;1-4(2)3;/h2-16H2,1H3,(H2,17,18,19);4H,1H2,2-3H3;/q;-1;+1.
What are the key properties of sodium;hexadecoxy dihydrogen phosphate;2-methanidylpropane?
sodium;hexadecoxy dihydrogen phosphate;2-methanidylpropane has a molecular weight of 418.53 g/mol, XLogP of 3.99, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hexadecoxy dihydrogen phosphate;2-methanidylpropane is sourced from PubChem (CID 170334823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).