(2-phosphono-1-tetradecylpyrrolidin-2-yl)phosphonic acid

C18H39NO6P2 — CID 57066327

IUPAC(2-phosphono-1-tetradecylpyrrolidin-2-yl)phosphonic acid
SMILESCCCCCCCCCCCCCCN1CCCC1(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C18H39NO6P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-17-14-15-18(19,26(20,21)22)27(23,24)25/h2-17H2,1H3,(H2,20,21,22)(H2,23,24,25)
InChIKeyQTUXNYWUBWNVCC-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.79
Rot. Bonds15

About (2-phosphono-1-tetradecylpyrrolidin-2-yl)phosphonic acid

(2-phosphono-1-tetradecylpyrrolidin-2-yl)phosphonic acid (PubChem CID 57066327) has the molecular formula C18H39NO6P2 and a molecular weight of 427.46 g/mol. Its IUPAC name is (2-phosphono-1-tetradecylpyrrolidin-2-yl)phosphonic acid.

Molecular Properties

Compound Name(2-phosphono-1-tetradecylpyrrolidin-2-yl)phosphonic acid
PubChem CID57066327
Molecular FormulaC18H39NO6P2
Molecular Weight427.46 g/mol
Exact Mass427.23
IUPAC Name(2-phosphono-1-tetradecylpyrrolidin-2-yl)phosphonic acid
SMILESCCCCCCCCCCCCCCN1CCCC1(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C18H39NO6P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-17-14-15-18(19,26(20,21)22)27(23,24)25/h2-17H2,1H3,(H2,20,21,22)(H2,23,24,25)
InChIKeyQTUXNYWUBWNVCC-UHFFFAOYSA-N
XLogP4.79
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.79
H-Bond Donors ≤ 54
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

1-decyl-2-hydroxypyrrolidine-2-carboxylic acid
CID 66691415
2-ethyl-1-octylpyrrolidine-2-carboxylic acid
CID 83079650
1-decyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83080199
(2S)-2-methoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid
CID 174784568
cyclohexane;phosphoric acid;bis(tetradecane)
CID 175142531
3-ethyl-1-nonylpiperidine-3-carboxylic acid
CID 63137490
dodecane;phosphoric acid
CID 88801558
acetic acid;1-dodecylpyrrolidine
CID 175583827
1-heptylazetidine
CID 134402356
2-hexyl-1-methylpyrrolidine-2-carboxylic acid
CID 68621509
acetic acid;1-nonylpiperidine
CID 175874764
4,4-dimethyl-1-pentylazepane
CID 18723213

Frequently Asked Questions

What is the IUPAC name of (2-phosphono-1-tetradecylpyrrolidin-2-yl)phosphonic acid?
The IUPAC name of (2-phosphono-1-tetradecylpyrrolidin-2-yl)phosphonic acid (CID 57066327) is (2-phosphono-1-tetradecylpyrrolidin-2-yl)phosphonic acid.
What is the SMILES notation for (2-phosphono-1-tetradecylpyrrolidin-2-yl)phosphonic acid?
The canonical SMILES for (2-phosphono-1-tetradecylpyrrolidin-2-yl)phosphonic acid is CCCCCCCCCCCCCCN1CCCC1(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (2-phosphono-1-tetradecylpyrrolidin-2-yl)phosphonic acid?
The InChIKey is QTUXNYWUBWNVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39NO6P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-17-14-15-18(19,26(20,21)22)27(23,24)25/h2-17H2,1H3,(H2,20,21,22)(H2,23,24,25).
What are the key properties of (2-phosphono-1-tetradecylpyrrolidin-2-yl)phosphonic acid?
(2-phosphono-1-tetradecylpyrrolidin-2-yl)phosphonic acid has a molecular weight of 427.46 g/mol, XLogP of 4.79, 15 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phosphono-1-tetradecylpyrrolidin-2-yl)phosphonic acid is sourced from PubChem (CID 57066327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).