1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethylphosphonic acid

C13H28NO8P — CID 101017054

IUPAC1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethylphosphonic acid
SMILESO=P(O)(O)CN1CCOCCOCCOCCOCCOCC1
InChIInChI=1S/C13H28NO8P/c15-23(16,17)13-14-1-3-18-5-7-20-9-11-22-12-10-21-8-6-19-4-2-14/h1-13H2,(H2,15,16,17)
InChIKeyPKLKMPMRDSQLEA-UHFFFAOYSA-N
MW357.34 g/mol
LogP-0.48
Rot. Bonds2

About 1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethylphosphonic acid

1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethylphosphonic acid (PubChem CID 101017054) has the molecular formula C13H28NO8P and a molecular weight of 357.34 g/mol. Its IUPAC name is 1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethylphosphonic acid.

Molecular Properties

Compound Name1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethylphosphonic acid
PubChem CID101017054
Molecular FormulaC13H28NO8P
Molecular Weight357.34 g/mol
Exact Mass357.16
IUPAC Name1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethylphosphonic acid
SMILESO=P(O)(O)CN1CCOCCOCCOCCOCCOCC1
InChIInChI=1S/C13H28NO8P/c15-23(16,17)13-14-1-3-18-5-7-20-9-11-22-12-10-21-8-6-19-4-2-14/h1-13H2,(H2,15,16,17)
InChIKeyPKLKMPMRDSQLEA-UHFFFAOYSA-N
XLogP-0.48
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(phosphonomethyl)-1,7,10-trioxa-4,13-diazacyclooctadec-13-yl]methylphosphonic acid
CID 154388192
2-[16-(2-phosphonoethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethylphosphonic acid
CID 20570588
[4,7,10-tris(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylphosphonic acid;zirconium(4+)
CID 140959942
[1,2,8-tris(phosphonomethyl)-1,2,5,8-tetrazecan-5-yl]methylphosphonic acid
CID 10168842
morpholin-4-ylmethylsulfanylphosphonic acid
CID 129026686
(2-hydroxy-2-oxo-1,4,2lambda5-oxazaphosphinan-4-yl)methylphosphonic acid
CID 15936130
dimorpholin-4-ylphosphinic acid
CID 4193589
1,3-dimorpholin-4-ylpropan-2-one
CID 139559066
4-(morpholin-4-ylmethyl)morpholine
CID 21839
2-[3-(morpholin-4-ylmethyl)phenyl]ethylphosphonic acid
CID 155789739
2-[13-(carboxylatomethyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]acetate;nickel(2+);dihydrate
CID 139142546
morpholin-4-yl dihydrogen phosphate
CID 57078331

Frequently Asked Questions

What is the IUPAC name of 1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethylphosphonic acid?
The IUPAC name of 1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethylphosphonic acid (CID 101017054) is 1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethylphosphonic acid.
What is the SMILES notation for 1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethylphosphonic acid?
The canonical SMILES for 1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethylphosphonic acid is O=P(O)(O)CN1CCOCCOCCOCCOCCOCC1.
What is the InChIKey of 1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethylphosphonic acid?
The InChIKey is PKLKMPMRDSQLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28NO8P/c15-23(16,17)13-14-1-3-18-5-7-20-9-11-22-12-10-21-8-6-19-4-2-14/h1-13H2,(H2,15,16,17).
What are the key properties of 1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethylphosphonic acid?
1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethylphosphonic acid has a molecular weight of 357.34 g/mol, XLogP of -0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethylphosphonic acid is sourced from PubChem (CID 101017054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).