(2-undecyl-3-pyridinyl)methyl dihydrogen phosphate

C17H30NO4P — CID 154418784

IUPAC(2-undecyl-3-pyridinyl)methyl dihydrogen phosphate
SMILESCCCCCCCCCCCc1ncccc1COP(=O)(O)O
InChIInChI=1S/C17H30NO4P/c1-2-3-4-5-6-7-8-9-10-13-17-16(12-11-14-18-17)15-22-23(19,20)21/h11-12,14H,2-10,13,15H2,1H3,(H2,19,20,21)
InChIKeyXQYPMXCGGCOGJN-UHFFFAOYSA-N
MW343.40 g/mol
LogP4.76
Rot. Bonds13

About (2-undecyl-3-pyridinyl)methyl dihydrogen phosphate

(2-undecyl-3-pyridinyl)methyl dihydrogen phosphate (PubChem CID 154418784) has the molecular formula C17H30NO4P and a molecular weight of 343.40 g/mol. Its IUPAC name is (2-undecyl-3-pyridinyl)methyl dihydrogen phosphate.

Molecular Properties

Compound Name(2-undecyl-3-pyridinyl)methyl dihydrogen phosphate
PubChem CID154418784
Molecular FormulaC17H30NO4P
Molecular Weight343.40 g/mol
Exact Mass343.19
IUPAC Name(2-undecyl-3-pyridinyl)methyl dihydrogen phosphate
SMILESCCCCCCCCCCCc1ncccc1COP(=O)(O)O
InChIInChI=1S/C17H30NO4P/c1-2-3-4-5-6-7-8-9-10-13-17-16(12-11-14-18-17)15-22-23(19,20)21/h11-12,14H,2-10,13,15H2,1H3,(H2,19,20,21)
InChIKeyXQYPMXCGGCOGJN-UHFFFAOYSA-N
XLogP4.76
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 54.76
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

2-dodecyl-3-ethylpyridine
CID 160514040
2-hexyl-3-methylpyridine;methanesulfonic acid
CID 174850851
(3-pentyl-2-pyridinyl)methanol
CID 166644621
3-methoxy-2-octylpyridine
CID 102048148
2-octylpyridin-3-amine
CID 23131469
(2-nonadecylphenyl) dihydrogen phosphate
CID 122612109
(2-nonylphenyl) dihydrogen phosphate
CID 14048761
3-heptyl-2-methylpyridine
CID 134369519
2-chloro-3-dodecylpyridine
CID 54546812
2-chloro-3-hexylpyridine
CID 54056214
2-dodecylphenol;phosphoric acid
CID 67396083
2-decyl-3,4-diethylpyridine
CID 150975827

Frequently Asked Questions

What is the IUPAC name of (2-undecyl-3-pyridinyl)methyl dihydrogen phosphate?
The IUPAC name of (2-undecyl-3-pyridinyl)methyl dihydrogen phosphate (CID 154418784) is (2-undecyl-3-pyridinyl)methyl dihydrogen phosphate.
What is the SMILES notation for (2-undecyl-3-pyridinyl)methyl dihydrogen phosphate?
The canonical SMILES for (2-undecyl-3-pyridinyl)methyl dihydrogen phosphate is CCCCCCCCCCCc1ncccc1COP(=O)(O)O.
What is the InChIKey of (2-undecyl-3-pyridinyl)methyl dihydrogen phosphate?
The InChIKey is XQYPMXCGGCOGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30NO4P/c1-2-3-4-5-6-7-8-9-10-13-17-16(12-11-14-18-17)15-22-23(19,20)21/h11-12,14H,2-10,13,15H2,1H3,(H2,19,20,21).
What are the key properties of (2-undecyl-3-pyridinyl)methyl dihydrogen phosphate?
(2-undecyl-3-pyridinyl)methyl dihydrogen phosphate has a molecular weight of 343.40 g/mol, XLogP of 4.76, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-undecyl-3-pyridinyl)methyl dihydrogen phosphate is sourced from PubChem (CID 154418784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).