CID 140565655

C12H28N2Na2O8S2 — CID 140565655

IUPAC—
SMILESCCN(CCOCSOOO)CCN(CC)CCOCSOOO.[Na].[Na]
InChIInChI=1S/C12H28N2O8S2.2Na/c1-3-13(7-9-17-11-23-21-19-15)5-6-14(4-2)8-10-18-12-24-22-20-16;;/h15-16H,3-12H2,1-2H3;;
InChIKeyFHSULKAFZGHORA-UHFFFAOYSA-N
MW438.48 g/mol
LogP0.96
Rot. Bonds19

About CID 140565655

CID 140565655 (PubChem CID 140565655) has the molecular formula C12H28N2Na2O8S2 and a molecular weight of 438.48 g/mol.

Molecular Properties

Compound NameCID 140565655
PubChem CID140565655
Molecular FormulaC12H28N2Na2O8S2
Molecular Weight438.48 g/mol
Exact Mass438.11
IUPAC Name—
SMILESCCN(CCOCSOOO)CCN(CC)CCOCSOOO.[Na].[Na]
InChIInChI=1S/C12H28N2O8S2.2Na/c1-3-13(7-9-17-11-23-21-19-15)5-6-14(4-2)8-10-18-12-24-22-20-16;;/h15-16H,3-12H2,1-2H3;;
InChIKeyFHSULKAFZGHORA-UHFFFAOYSA-N
XLogP0.96
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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N-[2-(2-bromoethoxy)ethyl]-N-ethyl-2-[2-(2-methoxyethoxy)ethoxy]ethanamine
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N'-(2-butoxyethyl)-N'-ethylethane-1,2-diamine
CID 61483279
N-[2-(2-chloroethoxy)ethyl]-N-ethylbutan-1-amine
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Frequently Asked Questions

What is the IUPAC name of CID 140565655?
The IUPAC name of CID 140565655 (CID 140565655) is not available.
What is the SMILES notation for CID 140565655?
The canonical SMILES for CID 140565655 is CCN(CCOCSOOO)CCN(CC)CCOCSOOO.[Na].[Na].
What is the InChIKey of CID 140565655?
The InChIKey is FHSULKAFZGHORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N2O8S2.2Na/c1-3-13(7-9-17-11-23-21-19-15)5-6-14(4-2)8-10-18-12-24-22-20-16;;/h15-16H,3-12H2,1-2H3;;.
What are the key properties of CID 140565655?
CID 140565655 has a molecular weight of 438.48 g/mol, XLogP of 0.96, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140565655 is sourced from PubChem (CID 140565655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).