CID 170844828

C6H18NNa3O12P3 — CID 170844828

IUPAC—
SMILESO=P(O)(O)OCCN(CCOP(=O)(O)O)CCOP(=O)(O)O.[Na].[Na].[Na]
InChIInChI=1S/C6H18NO12P3.3Na/c8-20(9,10)17-4-1-7(2-5-18-21(11,12)13)3-6-19-22(14,15)16;;;/h1-6H2,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16);;;
InChIKeyNXURLVVQHDMWRD-UHFFFAOYSA-N
MW458.10 g/mol
LogP-2.53
Rot. Bonds12

About CID 170844828

CID 170844828 (PubChem CID 170844828) has the molecular formula C6H18NNa3O12P3 and a molecular weight of 458.10 g/mol.

Molecular Properties

Compound NameCID 170844828
PubChem CID170844828
Molecular FormulaC6H18NNa3O12P3
Molecular Weight458.10 g/mol
Exact Mass457.97
IUPAC Name—
SMILESO=P(O)(O)OCCN(CCOP(=O)(O)O)CCOP(=O)(O)O.[Na].[Na].[Na]
InChIInChI=1S/C6H18NO12P3.3Na/c8-20(9,10)17-4-1-7(2-5-18-21(11,12)13)3-6-19-22(14,15)16;;;/h1-6H2,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16);;;
InChIKeyNXURLVVQHDMWRD-UHFFFAOYSA-N
XLogP-2.53
TPSA203.52 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.10
LogP ≤ 5-2.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 170844828?
The IUPAC name of CID 170844828 (CID 170844828) is not available.
What is the SMILES notation for CID 170844828?
The canonical SMILES for CID 170844828 is O=P(O)(O)OCCN(CCOP(=O)(O)O)CCOP(=O)(O)O.[Na].[Na].[Na].
What is the InChIKey of CID 170844828?
The InChIKey is NXURLVVQHDMWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H18NO12P3.3Na/c8-20(9,10)17-4-1-7(2-5-18-21(11,12)13)3-6-19-22(14,15)16;;;/h1-6H2,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16);;;.
What are the key properties of CID 170844828?
CID 170844828 has a molecular weight of 458.10 g/mol, XLogP of -2.53, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170844828 is sourced from PubChem (CID 170844828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).