[[diphosphonomethyl(ethyl)amino]-[[[diphosphonomethyl(ethyl)amino]-diphosphonomethyl]-(4-hydroxybutyl)amino]-phosphonomethyl]phosphonic acid

C12H37N3O25P8 — CID 87259673

About [[diphosphonomethyl(ethyl)amino]-[[[diphosphonomethyl(ethyl)amino]-diphosphonomethyl]-(4-hydroxybutyl)amino]-phosphonomethyl]phosphonic acid

[[diphosphonomethyl(ethyl)amino]-[[[diphosphonomethyl(ethyl)amino]-diphosphonomethyl]-(4-hydroxybutyl)amino]-phosphonomethyl]phosphonic acid (PubChem CID 87259673) has the molecular formula C12H37N3O25P8 and a molecular weight of 871.22 g/mol. Its IUPAC name is [[diphosphonomethyl(ethyl)amino]-[[[diphosphonomethyl(ethyl)amino]-diphosphonomethyl]-(4-hydroxybutyl)amino]-phosphonomethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[diphosphonomethyl(ethyl)amino]-[[[diphosphonomethyl(ethyl)amino]-diphosphonomethyl]-(4-hydroxybutyl)amino]-phosphonomethyl]phosphonic acid
• PubChem CID: 87259673
• Molecular Formula: C12H37N3O25P8
• Molecular Weight: 871.22 g/mol
• Exact Mass: 870.96
• IUPAC Name: [[diphosphonomethyl(ethyl)amino]-[[[diphosphonomethyl(ethyl)amino]-diphosphonomethyl]-(4-hydroxybutyl)amino]-phosphonomethyl]phosphonic acid
• SMILES: CCN(C(P(=O)(O)O)P(=O)(O)O)C(N(CCCCO)C(N(CC)C(P(=O)(O)O)P(=O)(O)O)(P(=O)(O)O)P(=O)(O)O)(P(=O)(O)O)P(=O)(O)O
• InChI: InChI=1S/C12H37N3O25P8/c1-3-13(9(41(17,18)19)42(20,21)22)11(45(29,30)31,46(32,33)34)15(7-5-6-8-16)12(47(35,36)37,48(38,39)40)14(4-2)10(43(23,24)25)44(26,27)28/h9-10,16H,3-8H2,1-2H3,(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34)(H2,35,36,37)(H2,38,39,40)
• InChIKey: UIMJYJUMDPEEQX-UHFFFAOYSA-N
• XLogP: -3.08
• TPSA: 490.19 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.22
LogP ≤ 5	-3.08
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[diphosphonomethyl(ethyl)amino]-[[[diphosphonomethyl(ethyl)amino]-diphosphonomethyl]-(4-hydroxybutyl)amino]-phosphonomethyl]phosphonic acid?

The IUPAC name of [[diphosphonomethyl(ethyl)amino]-[[[diphosphonomethyl(ethyl)amino]-diphosphonomethyl]-(4-hydroxybutyl)amino]-phosphonomethyl]phosphonic acid (CID 87259673) is [[diphosphonomethyl(ethyl)amino]-[[[diphosphonomethyl(ethyl)amino]-diphosphonomethyl]-(4-hydroxybutyl)amino]-phosphonomethyl]phosphonic acid.

What is the SMILES notation for [[diphosphonomethyl(ethyl)amino]-[[[diphosphonomethyl(ethyl)amino]-diphosphonomethyl]-(4-hydroxybutyl)amino]-phosphonomethyl]phosphonic acid?

The canonical SMILES for [[diphosphonomethyl(ethyl)amino]-[[[diphosphonomethyl(ethyl)amino]-diphosphonomethyl]-(4-hydroxybutyl)amino]-phosphonomethyl]phosphonic acid is CCN(C(P(=O)(O)O)P(=O)(O)O)C(N(CCCCO)C(N(CC)C(P(=O)(O)O)P(=O)(O)O)(P(=O)(O)O)P(=O)(O)O)(P(=O)(O)O)P(=O)(O)O.

What is the InChIKey of [[diphosphonomethyl(ethyl)amino]-[[[diphosphonomethyl(ethyl)amino]-diphosphonomethyl]-(4-hydroxybutyl)amino]-phosphonomethyl]phosphonic acid?

The InChIKey is UIMJYJUMDPEEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H37N3O25P8/c1-3-13(9(41(17,18)19)42(20,21)22)11(45(29,30)31,46(32,33)34)15(7-5-6-8-16)12(47(35,36)37,48(38,39)40)14(4-2)10(43(23,24)25)44(26,27)28/h9-10,16H,3-8H2,1-2H3,(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34)(H2,35,36,37)(H2,38,39,40).

What are the key properties of [[diphosphonomethyl(ethyl)amino]-[[[diphosphonomethyl(ethyl)amino]-diphosphonomethyl]-(4-hydroxybutyl)amino]-phosphonomethyl]phosphonic acid?

[[diphosphonomethyl(ethyl)amino]-[[[diphosphonomethyl(ethyl)amino]-diphosphonomethyl]-(4-hydroxybutyl)amino]-phosphonomethyl]phosphonic acid has a molecular weight of 871.22 g/mol, XLogP of -3.08, 20 rotatable bonds, 17 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[diphosphonomethyl(ethyl)amino]-[[[diphosphonomethyl(ethyl)amino]-diphosphonomethyl]-(4-hydroxybutyl)amino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 87259673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).