[16-diazo-7-(phosphonomethyl)-1,4,10,13-tetraoxacyclooctadec-7-yl]methylphosphonic acid

C16H32N2O10P2 — CID 87397547

IUPAC[16-diazo-7-(phosphonomethyl)-1,4,10,13-tetraoxacyclooctadec-7-yl]methylphosphonic acid
SMILES[N-]=[N+]=C1CCOCCOCCC(CP(=O)(O)O)(CP(=O)(O)O)CCOCCOCC1
InChIInChI=1S/C16H32N2O10P2/c17-18-15-1-5-25-9-11-27-7-3-16(13-29(19,20)21,14-30(22,23)24)4-8-28-12-10-26-6-2-15/h1-14H2,(H2,19,20,21)(H2,22,23,24)
InChIKeyMPQGPWPFSRMPJR-UHFFFAOYSA-N
MW474.38 g/mol
LogP0.64
Rot. Bonds4

About [16-diazo-7-(phosphonomethyl)-1,4,10,13-tetraoxacyclooctadec-7-yl]methylphosphonic acid

[16-diazo-7-(phosphonomethyl)-1,4,10,13-tetraoxacyclooctadec-7-yl]methylphosphonic acid (PubChem CID 87397547) has the molecular formula C16H32N2O10P2 and a molecular weight of 474.38 g/mol. Its IUPAC name is [16-diazo-7-(phosphonomethyl)-1,4,10,13-tetraoxacyclooctadec-7-yl]methylphosphonic acid.

Molecular Properties

Compound Name[16-diazo-7-(phosphonomethyl)-1,4,10,13-tetraoxacyclooctadec-7-yl]methylphosphonic acid
PubChem CID87397547
Molecular FormulaC16H32N2O10P2
Molecular Weight474.38 g/mol
Exact Mass474.15
IUPAC Name[16-diazo-7-(phosphonomethyl)-1,4,10,13-tetraoxacyclooctadec-7-yl]methylphosphonic acid
SMILES[N-]=[N+]=C1CCOCCOCCC(CP(=O)(O)O)(CP(=O)(O)O)CCOCCOCC1
InChIInChI=1S/C16H32N2O10P2/c17-18-15-1-5-25-9-11-27-7-3-16(13-29(19,20)21,14-30(22,23)24)4-8-28-12-10-26-6-2-15/h1-14H2,(H2,19,20,21)(H2,22,23,24)
InChIKeyMPQGPWPFSRMPJR-UHFFFAOYSA-N
XLogP0.64
TPSA188.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.38
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [16-diazo-7-(phosphonomethyl)-1,4,10,13-tetraoxacyclooctadec-7-yl]methylphosphonic acid?
The IUPAC name of [16-diazo-7-(phosphonomethyl)-1,4,10,13-tetraoxacyclooctadec-7-yl]methylphosphonic acid (CID 87397547) is [16-diazo-7-(phosphonomethyl)-1,4,10,13-tetraoxacyclooctadec-7-yl]methylphosphonic acid.
What is the SMILES notation for [16-diazo-7-(phosphonomethyl)-1,4,10,13-tetraoxacyclooctadec-7-yl]methylphosphonic acid?
The canonical SMILES for [16-diazo-7-(phosphonomethyl)-1,4,10,13-tetraoxacyclooctadec-7-yl]methylphosphonic acid is [N-]=[N+]=C1CCOCCOCCC(CP(=O)(O)O)(CP(=O)(O)O)CCOCCOCC1.
What is the InChIKey of [16-diazo-7-(phosphonomethyl)-1,4,10,13-tetraoxacyclooctadec-7-yl]methylphosphonic acid?
The InChIKey is MPQGPWPFSRMPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O10P2/c17-18-15-1-5-25-9-11-27-7-3-16(13-29(19,20)21,14-30(22,23)24)4-8-28-12-10-26-6-2-15/h1-14H2,(H2,19,20,21)(H2,22,23,24).
What are the key properties of [16-diazo-7-(phosphonomethyl)-1,4,10,13-tetraoxacyclooctadec-7-yl]methylphosphonic acid?
[16-diazo-7-(phosphonomethyl)-1,4,10,13-tetraoxacyclooctadec-7-yl]methylphosphonic acid has a molecular weight of 474.38 g/mol, XLogP of 0.64, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [16-diazo-7-(phosphonomethyl)-1,4,10,13-tetraoxacyclooctadec-7-yl]methylphosphonic acid is sourced from PubChem (CID 87397547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).