CID 139177261

C60H88Na2O16 — CID 139177261

IUPAC—
SMILESC1COCCOCCOCCOCCOCCO1.C1COCCOCCOCCOCCOCCO1.COCCOC.COCCOC.[Na].[Na].c1ccc2cc3ccccc3cc2c1.c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/2C14H10.2C12H24O6.2C4H10O2.2Na/c2*1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;2*1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;2*1-5-3-4-6-2;;/h2*1-10H;2*1-12H2;2*3-4H2,1-2H3;;
InChIKeySDNAPDKENXIBOA-UHFFFAOYSA-N
MW1111.33 g/mol
LogP7.98
Rot. Bonds6

About CID 139177261

CID 139177261 (PubChem CID 139177261) has the molecular formula C60H88Na2O16 and a molecular weight of 1111.33 g/mol.

Molecular Properties

Compound NameCID 139177261
PubChem CID139177261
Molecular FormulaC60H88Na2O16
Molecular Weight1111.33 g/mol
Exact Mass1110.59
IUPAC Name—
SMILESC1COCCOCCOCCOCCOCCO1.C1COCCOCCOCCOCCOCCO1.COCCOC.COCCOC.[Na].[Na].c1ccc2cc3ccccc3cc2c1.c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/2C14H10.2C12H24O6.2C4H10O2.2Na/c2*1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;2*1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;2*1-5-3-4-6-2;;/h2*1-10H;2*1-12H2;2*3-4H2,1-2H3;;
InChIKeySDNAPDKENXIBOA-UHFFFAOYSA-N
XLogP7.98
TPSA147.68 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.33
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 139177261?
The IUPAC name of CID 139177261 (CID 139177261) is not available.
What is the SMILES notation for CID 139177261?
The canonical SMILES for CID 139177261 is C1COCCOCCOCCOCCOCCO1.C1COCCOCCOCCOCCOCCO1.COCCOC.COCCOC.[Na].[Na].c1ccc2cc3ccccc3cc2c1.c1ccc2cc3ccccc3cc2c1.
What is the InChIKey of CID 139177261?
The InChIKey is SDNAPDKENXIBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H10.2C12H24O6.2C4H10O2.2Na/c2*1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;2*1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;2*1-5-3-4-6-2;;/h2*1-10H;2*1-12H2;2*3-4H2,1-2H3;;.
What are the key properties of CID 139177261?
CID 139177261 has a molecular weight of 1111.33 g/mol, XLogP of 7.98, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139177261 is sourced from PubChem (CID 139177261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).