disodium;1-octadecoxyoctadecane;carbonate

C37H74Na2O4 — CID 175470483

IUPACdisodium;1-octadecoxyoctadecane;carbonate
SMILESCCCCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCCCC.O=C([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C36H74O.CH2O3.2Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2-1(3)4;;/h3-36H2,1-2H3;(H2,2,3,4);;/q;;2*+1/p-2
InChIKeyWCLZWLVHDGSXGD-UHFFFAOYSA-L
MW628.98 g/mol
LogP5.09
Rot. Bonds34

About disodium;1-octadecoxyoctadecane;carbonate

disodium;1-octadecoxyoctadecane;carbonate (PubChem CID 175470483) has the molecular formula C37H74Na2O4 and a molecular weight of 628.98 g/mol. Its IUPAC name is disodium;1-octadecoxyoctadecane;carbonate.

Molecular Properties

Compound Namedisodium;1-octadecoxyoctadecane;carbonate
PubChem CID175470483
Molecular FormulaC37H74Na2O4
Molecular Weight628.98 g/mol
Exact Mass628.54
IUPAC Namedisodium;1-octadecoxyoctadecane;carbonate
SMILESCCCCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCCCC.O=C([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C36H74O.CH2O3.2Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2-1(3)4;;/h3-36H2,1-2H3;(H2,2,3,4);;/q;;2*+1/p-2
InChIKeyWCLZWLVHDGSXGD-UHFFFAOYSA-L
XLogP5.09
TPSA72.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.98
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;1-decoxydecane;acetate
CID 154928791
sodium 2-(2-octadecoxyethoxy)acetate
CID 23688971
sodium 2-(2-hexadecoxyethoxy)acetate
CID 23688956
sodium 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 101104500
sodium;acetic acid;hydride;1-tridecoxytridecane
CID 173362445
1-decoxydocosane
CID 87077677
1-dodecoxyhexadecane
CID 22256973
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729
1-hexacosoxyhexacosane
CID 56611156
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
1-heptacosoxyheptacosane
CID 57287180

Frequently Asked Questions

What is the IUPAC name of disodium;1-octadecoxyoctadecane;carbonate?
The IUPAC name of disodium;1-octadecoxyoctadecane;carbonate (CID 175470483) is disodium;1-octadecoxyoctadecane;carbonate.
What is the SMILES notation for disodium;1-octadecoxyoctadecane;carbonate?
The canonical SMILES for disodium;1-octadecoxyoctadecane;carbonate is CCCCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCCCC.O=C([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;1-octadecoxyoctadecane;carbonate?
The InChIKey is WCLZWLVHDGSXGD-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H74O.CH2O3.2Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2-1(3)4;;/h3-36H2,1-2H3;(H2,2,3,4);;/q;;2*+1/p-2.
What are the key properties of disodium;1-octadecoxyoctadecane;carbonate?
disodium;1-octadecoxyoctadecane;carbonate has a molecular weight of 628.98 g/mol, XLogP of 5.09, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-octadecoxyoctadecane;carbonate is sourced from PubChem (CID 175470483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).