tetrasodium;3-amino-1,1-diphosphonatopropan-1-ol

C3H7NNa4O7P2 — CID 72645123

IUPACtetrasodium;3-amino-1,1-diphosphonatopropan-1-ol
SMILESNCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C3H11NO7P2.4Na/c4-2-1-3(5,12(6,7)8)13(9,10)11;;;;/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11);;;;/q;4*+1/p-4
InChIKeyQYOIVDMOQBEPDG-UHFFFAOYSA-J
MW323.00 g/mol
LogP-16.18
Rot. Bonds4

About tetrasodium;3-amino-1,1-diphosphonatopropan-1-ol

tetrasodium;3-amino-1,1-diphosphonatopropan-1-ol (PubChem CID 72645123) has the molecular formula C3H7NNa4O7P2 and a molecular weight of 323.00 g/mol. Its IUPAC name is tetrasodium;3-amino-1,1-diphosphonatopropan-1-ol.

Molecular Properties

Compound Nametetrasodium;3-amino-1,1-diphosphonatopropan-1-ol
PubChem CID72645123
Molecular FormulaC3H7NNa4O7P2
Molecular Weight323.00 g/mol
Exact Mass322.93
IUPAC Nametetrasodium;3-amino-1,1-diphosphonatopropan-1-ol
SMILESNCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C3H11NO7P2.4Na/c4-2-1-3(5,12(6,7)8)13(9,10)11;;;;/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11);;;;/q;4*+1/p-4
InChIKeyQYOIVDMOQBEPDG-UHFFFAOYSA-J
XLogP-16.18
TPSA172.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.00
LogP ≤ 5-16.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;3-amino-1,1-diphosphonatopropan-1-ol?
The IUPAC name of tetrasodium;3-amino-1,1-diphosphonatopropan-1-ol (CID 72645123) is tetrasodium;3-amino-1,1-diphosphonatopropan-1-ol.
What is the SMILES notation for tetrasodium;3-amino-1,1-diphosphonatopropan-1-ol?
The canonical SMILES for tetrasodium;3-amino-1,1-diphosphonatopropan-1-ol is NCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;3-amino-1,1-diphosphonatopropan-1-ol?
The InChIKey is QYOIVDMOQBEPDG-UHFFFAOYSA-J. The full InChI is InChI=1S/C3H11NO7P2.4Na/c4-2-1-3(5,12(6,7)8)13(9,10)11;;;;/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11);;;;/q;4*+1/p-4.
What are the key properties of tetrasodium;3-amino-1,1-diphosphonatopropan-1-ol?
tetrasodium;3-amino-1,1-diphosphonatopropan-1-ol has a molecular weight of 323.00 g/mol, XLogP of -16.18, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;3-amino-1,1-diphosphonatopropan-1-ol is sourced from PubChem (CID 72645123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).