2-[16-(2-phosphonoethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethylphosphonic acid

C16H36N2O10P2 — CID 20570588

IUPAC2-[16-(2-phosphonoethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethylphosphonic acid
SMILESO=P(O)(O)CCN1CCOCCOCCN(CCP(=O)(O)O)CCOCCOCC1
InChIInChI=1S/C16H36N2O10P2/c19-29(20,21)15-5-17-1-7-25-11-12-27-9-3-18(6-16-30(22,23)24)4-10-28-14-13-26-8-2-17/h1-16H2,(H2,19,20,21)(H2,22,23,24)
InChIKeyGGMQKGBYWWWGAI-UHFFFAOYSA-N
MW478.42 g/mol
LogP-0.97
Rot. Bonds6

About 2-[16-(2-phosphonoethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethylphosphonic acid

2-[16-(2-phosphonoethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethylphosphonic acid (PubChem CID 20570588) has the molecular formula C16H36N2O10P2 and a molecular weight of 478.42 g/mol. Its IUPAC name is 2-[16-(2-phosphonoethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[16-(2-phosphonoethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethylphosphonic acid
PubChem CID20570588
Molecular FormulaC16H36N2O10P2
Molecular Weight478.42 g/mol
Exact Mass478.18
IUPAC Name2-[16-(2-phosphonoethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethylphosphonic acid
SMILESO=P(O)(O)CCN1CCOCCOCCN(CCP(=O)(O)O)CCOCCOCC1
InChIInChI=1S/C16H36N2O10P2/c19-29(20,21)15-5-17-1-7-25-11-12-27-9-3-18(6-16-30(22,23)24)4-10-28-14-13-26-8-2-17/h1-16H2,(H2,19,20,21)(H2,22,23,24)
InChIKeyGGMQKGBYWWWGAI-UHFFFAOYSA-N
XLogP-0.97
TPSA158.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 5-0.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethylphosphonic acid
CID 101017054
2-[10-(2-phosphonoethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]ethylphosphonic acid
CID 22495507
[4-(phosphonomethyl)-1,7,10-trioxa-4,13-diazacyclooctadec-13-yl]methylphosphonic acid
CID 154388192
morpholin-4-ylmethylsulfanylphosphonic acid
CID 129026686
16-[10-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)decyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 15145347
16-propyl-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 71337150
2-[3-(morpholin-4-ylmethyl)phenyl]ethylphosphonic acid
CID 155789739
3-morpholin-4-ylpropanoyl chloride
CID 18967893
N-methyl-2-morpholin-4-ylethanamine;molecular hydrogen
CID 143640277
N-methyl-3-morpholin-4-ylpropanamide;hydrochloride
CID 45264777
N-methyl-1-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]methanamine;dihydrochloride
CID 119922597
dimorpholin-4-ylphosphinic acid
CID 4193589

Frequently Asked Questions

What is the IUPAC name of 2-[16-(2-phosphonoethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethylphosphonic acid?
The IUPAC name of 2-[16-(2-phosphonoethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethylphosphonic acid (CID 20570588) is 2-[16-(2-phosphonoethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[16-(2-phosphonoethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethylphosphonic acid?
The canonical SMILES for 2-[16-(2-phosphonoethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethylphosphonic acid is O=P(O)(O)CCN1CCOCCOCCN(CCP(=O)(O)O)CCOCCOCC1.
What is the InChIKey of 2-[16-(2-phosphonoethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethylphosphonic acid?
The InChIKey is GGMQKGBYWWWGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N2O10P2/c19-29(20,21)15-5-17-1-7-25-11-12-27-9-3-18(6-16-30(22,23)24)4-10-28-14-13-26-8-2-17/h1-16H2,(H2,19,20,21)(H2,22,23,24).
What are the key properties of 2-[16-(2-phosphonoethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethylphosphonic acid?
2-[16-(2-phosphonoethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethylphosphonic acid has a molecular weight of 478.42 g/mol, XLogP of -0.97, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[16-(2-phosphonoethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethylphosphonic acid is sourced from PubChem (CID 20570588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).