azane;[1-[diphosphonomethyl(ethyl)amino]-1-phosphonopropyl]phosphonic acid

C6H22N2O12P4 — CID 89336510

IUPACazane;[1-[diphosphonomethyl(ethyl)amino]-1-phosphonopropyl]phosphonic acid
SMILESCCN(C(P(=O)(O)O)P(=O)(O)O)C(CC)(P(=O)(O)O)P(=O)(O)O.N
InChIInChI=1S/C6H19NO12P4.H3N/c1-3-6(22(14,15)16,23(17,18)19)7(4-2)5(20(8,9)10)21(11,12)13;/h5H,3-4H2,1-2H3,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19);1H3
InChIKeyAWUNUFKKHPEOJE-UHFFFAOYSA-N
MW438.14 g/mol
LogP-0.47
Rot. Bonds8

About azane;[1-[diphosphonomethyl(ethyl)amino]-1-phosphonopropyl]phosphonic acid

azane;[1-[diphosphonomethyl(ethyl)amino]-1-phosphonopropyl]phosphonic acid (PubChem CID 89336510) has the molecular formula C6H22N2O12P4 and a molecular weight of 438.14 g/mol. Its IUPAC name is azane;[1-[diphosphonomethyl(ethyl)amino]-1-phosphonopropyl]phosphonic acid.

Molecular Properties

Compound Nameazane;[1-[diphosphonomethyl(ethyl)amino]-1-phosphonopropyl]phosphonic acid
PubChem CID89336510
Molecular FormulaC6H22N2O12P4
Molecular Weight438.14 g/mol
Exact Mass438.01
IUPAC Nameazane;[1-[diphosphonomethyl(ethyl)amino]-1-phosphonopropyl]phosphonic acid
SMILESCCN(C(P(=O)(O)O)P(=O)(O)O)C(CC)(P(=O)(O)O)P(=O)(O)O.N
InChIInChI=1S/C6H19NO12P4.H3N/c1-3-6(22(14,15)16,23(17,18)19)7(4-2)5(20(8,9)10)21(11,12)13;/h5H,3-4H2,1-2H3,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19);1H3
InChIKeyAWUNUFKKHPEOJE-UHFFFAOYSA-N
XLogP-0.47
TPSA268.36 Ų
H-Bond Donors9
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.14
LogP ≤ 5-0.47
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azane;[1-[diphosphonomethyl(ethyl)amino]-1-phosphonopropyl]phosphonic acid?
The IUPAC name of azane;[1-[diphosphonomethyl(ethyl)amino]-1-phosphonopropyl]phosphonic acid (CID 89336510) is azane;[1-[diphosphonomethyl(ethyl)amino]-1-phosphonopropyl]phosphonic acid.
What is the SMILES notation for azane;[1-[diphosphonomethyl(ethyl)amino]-1-phosphonopropyl]phosphonic acid?
The canonical SMILES for azane;[1-[diphosphonomethyl(ethyl)amino]-1-phosphonopropyl]phosphonic acid is CCN(C(P(=O)(O)O)P(=O)(O)O)C(CC)(P(=O)(O)O)P(=O)(O)O.N.
What is the InChIKey of azane;[1-[diphosphonomethyl(ethyl)amino]-1-phosphonopropyl]phosphonic acid?
The InChIKey is AWUNUFKKHPEOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H19NO12P4.H3N/c1-3-6(22(14,15)16,23(17,18)19)7(4-2)5(20(8,9)10)21(11,12)13;/h5H,3-4H2,1-2H3,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19);1H3.
What are the key properties of azane;[1-[diphosphonomethyl(ethyl)amino]-1-phosphonopropyl]phosphonic acid?
azane;[1-[diphosphonomethyl(ethyl)amino]-1-phosphonopropyl]phosphonic acid has a molecular weight of 438.14 g/mol, XLogP of -0.47, 8 rotatable bonds, 9 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;[1-[diphosphonomethyl(ethyl)amino]-1-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 89336510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).