Bis[[bis(2-ethylhexyl)amino]methyl] hydrogen phosphate

C₃₄H₇₃N₂O₄P — CID 153353654

About Bis[[bis(2-ethylhexyl)amino]methyl] hydrogen phosphate

Bis[[bis(2-ethylhexyl)amino]methyl] hydrogen phosphate (PubChem CID 153353654) has the molecular formula C₃₄H₇₃N₂O₄P and a molecular weight of 604.94 g/mol. Its IUPAC name is bis[[bis(2-ethylhexyl)amino]methyl] hydrogen phosphate.

Molecular Properties

• Compound Name: Bis[[bis(2-ethylhexyl)amino]methyl] hydrogen phosphate
• PubChem CID: 153353654
• Molecular Formula: C₃₄H₇₃N₂O₄P
• Molecular Weight: 604.94 g/mol
• Exact Mass: 604.53
• IUPAC Name: bis[[bis(2-ethylhexyl)amino]methyl] hydrogen phosphate
• SMILES: CCCCC(CC)CN(COP(=O)(O)OCN(CC(CC)CCCC)CC(CC)CCCC)CC(CC)CCCC
• InChI: InChI=1S/C34H73N2O4P/c1-9-17-21-31(13-5)25-35(26-32(14-6)22-18-10-2)29-39-41(37,38)40-30-36(27-33(15-7)23-19-11-3)28-34(16-8)24-20-12-4/h31-34H,9-30H2,1-8H3,(H,37,38)
• InChIKey: VEHFLZXOGZLPSP-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 30
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.94
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 Bis[[bis(2-ethylhexyl)amino]methyl] hydrogen phosphate?

The IUPAC name of Bis[[bis(2-ethylhexyl)amino]methyl] hydrogen phosphate (CID 153353654) is bis[[bis(2-ethylhexyl)amino]methyl] hydrogen phosphate.

What is the SMILES notation for Bis[[bis(2-ethylhexyl)amino]methyl] hydrogen phosphate?

The canonical SMILES for Bis[[bis(2-ethylhexyl)amino]methyl] hydrogen phosphate is CCCCC(CC)CN(COP(=O)(O)OCN(CC(CC)CCCC)CC(CC)CCCC)CC(CC)CCCC.

What is the InChIKey of Bis[[bis(2-ethylhexyl)amino]methyl] hydrogen phosphate?

The InChIKey is VEHFLZXOGZLPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H73N2O4P/c1-9-17-21-31(13-5)25-35(26-32(14-6)22-18-10-2)29-39-41(37,38)40-30-36(27-33(15-7)23-19-11-3)28-34(16-8)24-20-12-4/h31-34H,9-30H2,1-8H3,(H,37,38).

What are the key properties of Bis[[bis(2-ethylhexyl)amino]methyl] hydrogen phosphate?

Bis[[bis(2-ethylhexyl)amino]methyl] hydrogen phosphate has a molecular weight of 604.94 g/mol, XLogP of 10.50, 30 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Bis[[bis(2-ethylhexyl)amino]methyl] hydrogen phosphate is sourced from PubChem (CID 153353654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153353654 — identifiers, structure, computed properties (public domain)

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