CID 159611388

C6H16N2NaO3P+ — CID 159611388

IUPAC—
SMILESCC(N)N.O=[P+]1OCCCCO1.[Na]
InChIInChI=1S/C4H8O3P.C2H8N2.Na/c5-8-6-3-1-2-4-7-8;1-2(3)4;/h1-4H2;2H,3-4H2,1H3;/q+1;;
InChIKeyBMXHJPGTUIXQQK-UHFFFAOYSA-N
MW218.17 g/mol
LogP0.34
Rot. Bonds

About CID 159611388

CID 159611388 (PubChem CID 159611388) has the molecular formula C6H16N2NaO3P+ and a molecular weight of 218.17 g/mol.

Molecular Properties

Compound NameCID 159611388
PubChem CID159611388
Molecular FormulaC6H16N2NaO3P+
Molecular Weight218.17 g/mol
Exact Mass218.08
IUPAC Name—
SMILESCC(N)N.O=[P+]1OCCCCO1.[Na]
InChIInChI=1S/C4H8O3P.C2H8N2.Na/c5-8-6-3-1-2-4-7-8;1-2(3)4;/h1-4H2;2H,3-4H2,1H3;/q+1;;
InChIKeyBMXHJPGTUIXQQK-UHFFFAOYSA-N
XLogP0.34
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 159611388?
The IUPAC name of CID 159611388 (CID 159611388) is not available.
What is the SMILES notation for CID 159611388?
The canonical SMILES for CID 159611388 is CC(N)N.O=[P+]1OCCCCO1.[Na].
What is the InChIKey of CID 159611388?
The InChIKey is BMXHJPGTUIXQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3P.C2H8N2.Na/c5-8-6-3-1-2-4-7-8;1-2(3)4;/h1-4H2;2H,3-4H2,1H3;/q+1;;.
What are the key properties of CID 159611388?
CID 159611388 has a molecular weight of 218.17 g/mol, XLogP of 0.34, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159611388 is sourced from PubChem (CID 159611388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).