CID 173081890

C20H48N4Na2O14 — CID 173081890

IUPAC—
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.NCCNCCO.NCCNCCO.[Na].[Na]
InChIInChI=1S/2C4H12N2O.6C2H4O2.2Na/c2*5-1-2-6-3-4-7;6*1-2(3)4;;/h2*6-7H,1-5H2;6*1H3,(H,3,4);;
InChIKeyBAJQYNHSRKIDNF-UHFFFAOYSA-N
MW614.60 g/mol
LogP-3.16
Rot. Bonds8

About CID 173081890

CID 173081890 (PubChem CID 173081890) has the molecular formula C20H48N4Na2O14 and a molecular weight of 614.60 g/mol.

Molecular Properties

Compound NameCID 173081890
PubChem CID173081890
Molecular FormulaC20H48N4Na2O14
Molecular Weight614.60 g/mol
Exact Mass614.30
IUPAC Name—
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.NCCNCCO.NCCNCCO.[Na].[Na]
InChIInChI=1S/2C4H12N2O.6C2H4O2.2Na/c2*5-1-2-6-3-4-7;6*1-2(3)4;;/h2*6-7H,1-5H2;6*1H3,(H,3,4);;
InChIKeyBAJQYNHSRKIDNF-UHFFFAOYSA-N
XLogP-3.16
TPSA340.36 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500614.60
LogP ≤ 5-3.16
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 173081890?
The IUPAC name of CID 173081890 (CID 173081890) is not available.
What is the SMILES notation for CID 173081890?
The canonical SMILES for CID 173081890 is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.NCCNCCO.NCCNCCO.[Na].[Na].
What is the InChIKey of CID 173081890?
The InChIKey is BAJQYNHSRKIDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H12N2O.6C2H4O2.2Na/c2*5-1-2-6-3-4-7;6*1-2(3)4;;/h2*6-7H,1-5H2;6*1H3,(H,3,4);;.
What are the key properties of CID 173081890?
CID 173081890 has a molecular weight of 614.60 g/mol, XLogP of -3.16, 8 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173081890 is sourced from PubChem (CID 173081890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).