[[bis[[ethyl(phosphonomethyl)amino]-phosphonomethyl]amino]-[ethyl(phosphonomethyl)amino]methyl]phosphonic acid

C12H36N4O18P6 — CID 54490713

IUPAC[[bis[[ethyl(phosphonomethyl)amino]-phosphonomethyl]amino]-[ethyl(phosphonomethyl)amino]methyl]phosphonic acid
SMILESCCN(CP(=O)(O)O)C(N(C(N(CC)CP(=O)(O)O)P(=O)(O)O)C(N(CC)CP(=O)(O)O)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C12H36N4O18P6/c1-4-13(7-35(17,18)19)10(38(26,27)28)16(11(39(29,30)31)14(5-2)8-36(20,21)22)12(40(32,33)34)15(6-3)9-37(23,24)25/h10-12H,4-9H2,1-3H3,(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34)
InChIKeyXVNBQPQKFCATIU-UHFFFAOYSA-N
MW710.27 g/mol
LogP-1.96
Rot. Bonds18

About [[bis[[ethyl(phosphonomethyl)amino]-phosphonomethyl]amino]-[ethyl(phosphonomethyl)amino]methyl]phosphonic acid

[[bis[[ethyl(phosphonomethyl)amino]-phosphonomethyl]amino]-[ethyl(phosphonomethyl)amino]methyl]phosphonic acid (PubChem CID 54490713) has the molecular formula C12H36N4O18P6 and a molecular weight of 710.27 g/mol. Its IUPAC name is [[bis[[ethyl(phosphonomethyl)amino]-phosphonomethyl]amino]-[ethyl(phosphonomethyl)amino]methyl]phosphonic acid.

Molecular Properties

Compound Name[[bis[[ethyl(phosphonomethyl)amino]-phosphonomethyl]amino]-[ethyl(phosphonomethyl)amino]methyl]phosphonic acid
PubChem CID54490713
Molecular FormulaC12H36N4O18P6
Molecular Weight710.27 g/mol
Exact Mass710.05
IUPAC Name[[bis[[ethyl(phosphonomethyl)amino]-phosphonomethyl]amino]-[ethyl(phosphonomethyl)amino]methyl]phosphonic acid
SMILESCCN(CP(=O)(O)O)C(N(C(N(CC)CP(=O)(O)O)P(=O)(O)O)C(N(CC)CP(=O)(O)O)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C12H36N4O18P6/c1-4-13(7-35(17,18)19)10(38(26,27)28)16(11(39(29,30)31)14(5-2)8-36(20,21)22)12(40(32,33)34)15(6-3)9-37(23,24)25/h10-12H,4-9H2,1-3H3,(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34)
InChIKeyXVNBQPQKFCATIU-UHFFFAOYSA-N
XLogP-1.96
TPSA358.14 Ų
H-Bond Donors12
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.27
LogP ≤ 5-1.96
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[bis[[ethyl(phosphonomethyl)amino]-phosphonomethyl]amino]-[ethyl(phosphonomethyl)amino]methyl]phosphonic acid?
The IUPAC name of [[bis[[ethyl(phosphonomethyl)amino]-phosphonomethyl]amino]-[ethyl(phosphonomethyl)amino]methyl]phosphonic acid (CID 54490713) is [[bis[[ethyl(phosphonomethyl)amino]-phosphonomethyl]amino]-[ethyl(phosphonomethyl)amino]methyl]phosphonic acid.
What is the SMILES notation for [[bis[[ethyl(phosphonomethyl)amino]-phosphonomethyl]amino]-[ethyl(phosphonomethyl)amino]methyl]phosphonic acid?
The canonical SMILES for [[bis[[ethyl(phosphonomethyl)amino]-phosphonomethyl]amino]-[ethyl(phosphonomethyl)amino]methyl]phosphonic acid is CCN(CP(=O)(O)O)C(N(C(N(CC)CP(=O)(O)O)P(=O)(O)O)C(N(CC)CP(=O)(O)O)P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [[bis[[ethyl(phosphonomethyl)amino]-phosphonomethyl]amino]-[ethyl(phosphonomethyl)amino]methyl]phosphonic acid?
The InChIKey is XVNBQPQKFCATIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H36N4O18P6/c1-4-13(7-35(17,18)19)10(38(26,27)28)16(11(39(29,30)31)14(5-2)8-36(20,21)22)12(40(32,33)34)15(6-3)9-37(23,24)25/h10-12H,4-9H2,1-3H3,(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34).
What are the key properties of [[bis[[ethyl(phosphonomethyl)amino]-phosphonomethyl]amino]-[ethyl(phosphonomethyl)amino]methyl]phosphonic acid?
[[bis[[ethyl(phosphonomethyl)amino]-phosphonomethyl]amino]-[ethyl(phosphonomethyl)amino]methyl]phosphonic acid has a molecular weight of 710.27 g/mol, XLogP of -1.96, 18 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[bis[[ethyl(phosphonomethyl)amino]-phosphonomethyl]amino]-[ethyl(phosphonomethyl)amino]methyl]phosphonic acid is sourced from PubChem (CID 54490713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).