[4-(phosphonomethyl)-1,7,10-trioxa-4,13-diazacyclooctadec-13-yl]methylphosphonic acid

C15H34N2O9P2 — CID 154388192

IUPAC[4-(phosphonomethyl)-1,7,10-trioxa-4,13-diazacyclooctadec-13-yl]methylphosphonic acid
SMILESO=P(O)(O)CN1CCCCCOCCN(CP(=O)(O)O)CCOCCOCC1
InChIInChI=1S/C15H34N2O9P2/c18-27(19,20)14-16-4-2-1-3-8-24-9-6-17(15-28(21,22)23)7-11-26-13-12-25-10-5-16/h1-15H2,(H2,18,19,20)(H2,21,22,23)
InChIKeyFPQXIAWHSLBJIW-UHFFFAOYSA-N
MW448.39 g/mol
LogP0.09
Rot. Bonds4

About [4-(phosphonomethyl)-1,7,10-trioxa-4,13-diazacyclooctadec-13-yl]methylphosphonic acid

[4-(phosphonomethyl)-1,7,10-trioxa-4,13-diazacyclooctadec-13-yl]methylphosphonic acid (PubChem CID 154388192) has the molecular formula C15H34N2O9P2 and a molecular weight of 448.39 g/mol. Its IUPAC name is [4-(phosphonomethyl)-1,7,10-trioxa-4,13-diazacyclooctadec-13-yl]methylphosphonic acid.

Molecular Properties

Compound Name[4-(phosphonomethyl)-1,7,10-trioxa-4,13-diazacyclooctadec-13-yl]methylphosphonic acid
PubChem CID154388192
Molecular FormulaC15H34N2O9P2
Molecular Weight448.39 g/mol
Exact Mass448.17
IUPAC Name[4-(phosphonomethyl)-1,7,10-trioxa-4,13-diazacyclooctadec-13-yl]methylphosphonic acid
SMILESO=P(O)(O)CN1CCCCCOCCN(CP(=O)(O)O)CCOCCOCC1
InChIInChI=1S/C15H34N2O9P2/c18-27(19,20)14-16-4-2-1-3-8-24-9-6-17(15-28(21,22)23)7-11-26-13-12-25-10-5-16/h1-15H2,(H2,18,19,20)(H2,21,22,23)
InChIKeyFPQXIAWHSLBJIW-UHFFFAOYSA-N
XLogP0.09
TPSA149.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[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
morpholin-4-ylmethylsulfanylphosphonic acid
CID 129026686
4-ethyl-1,4-oxazocane
CID 123629290
[1,2,8-tris(phosphonomethyl)-1,2,5,8-tetrazecan-5-yl]methylphosphonic acid
CID 10168842
(2-hydroxy-2-oxo-1,4,2lambda5-oxazaphosphinan-4-yl)methylphosphonic acid
CID 15936130
CID 59303797
CID 59303797
2-[7,14-bis(carboxymethyl)-1,4-dioxa-7,10,14-triazacyclohexadec-10-yl]acetic acid
CID 101053388
4-(2-chloroethyl)morpholine;1-(2-chloroethyl)piperidine
CID 174525711
1,4,7-trioxacyclotridecane
CID 118017817
hydroxy-[hydroxy(morpholin-4-ylmethyl)silyl]oxy-(piperidin-1-ylmethyl)silane
CID 158273152

Frequently Asked Questions

What is the IUPAC name of [4-(phosphonomethyl)-1,7,10-trioxa-4,13-diazacyclooctadec-13-yl]methylphosphonic acid?
The IUPAC name of [4-(phosphonomethyl)-1,7,10-trioxa-4,13-diazacyclooctadec-13-yl]methylphosphonic acid (CID 154388192) is [4-(phosphonomethyl)-1,7,10-trioxa-4,13-diazacyclooctadec-13-yl]methylphosphonic acid.
What is the SMILES notation for [4-(phosphonomethyl)-1,7,10-trioxa-4,13-diazacyclooctadec-13-yl]methylphosphonic acid?
The canonical SMILES for [4-(phosphonomethyl)-1,7,10-trioxa-4,13-diazacyclooctadec-13-yl]methylphosphonic acid is O=P(O)(O)CN1CCCCCOCCN(CP(=O)(O)O)CCOCCOCC1.
What is the InChIKey of [4-(phosphonomethyl)-1,7,10-trioxa-4,13-diazacyclooctadec-13-yl]methylphosphonic acid?
The InChIKey is FPQXIAWHSLBJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H34N2O9P2/c18-27(19,20)14-16-4-2-1-3-8-24-9-6-17(15-28(21,22)23)7-11-26-13-12-25-10-5-16/h1-15H2,(H2,18,19,20)(H2,21,22,23).
What are the key properties of [4-(phosphonomethyl)-1,7,10-trioxa-4,13-diazacyclooctadec-13-yl]methylphosphonic acid?
[4-(phosphonomethyl)-1,7,10-trioxa-4,13-diazacyclooctadec-13-yl]methylphosphonic acid has a molecular weight of 448.39 g/mol, XLogP of 0.09, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(phosphonomethyl)-1,7,10-trioxa-4,13-diazacyclooctadec-13-yl]methylphosphonic acid is sourced from PubChem (CID 154388192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).