acetonitrile;hexacontahydrate

C2H123NO60 — CID 141398916

IUPACacetonitrile;hexacontahydrate
SMILESCC#N.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
InChIInChI=1S/C2H3N.60H2O/c1-2-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1H3;60*1H2
InChIKeyFEYHIAMTHLYETQ-UHFFFAOYSA-N
MW1121.95 g/mol
LogP-48.95
Rot. Bonds

About acetonitrile;hexacontahydrate

acetonitrile;hexacontahydrate (PubChem CID 141398916) has the molecular formula C2H123NO60 and a molecular weight of 1121.95 g/mol. Its IUPAC name is acetonitrile;hexacontahydrate.

Molecular Properties

Compound Nameacetonitrile;hexacontahydrate
PubChem CID141398916
Molecular FormulaC2H123NO60
Molecular Weight1121.95 g/mol
Exact Mass1121.66
IUPAC Nameacetonitrile;hexacontahydrate
SMILESCC#N.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
InChIInChI=1S/C2H3N.60H2O/c1-2-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1H3;60*1H2
InChIKeyFEYHIAMTHLYETQ-UHFFFAOYSA-N
XLogP-48.95
TPSA1913.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms63
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001121.95
LogP ≤ 5-48.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;hexacontahydrate?
The IUPAC name of acetonitrile;hexacontahydrate (CID 141398916) is acetonitrile;hexacontahydrate.
What is the SMILES notation for acetonitrile;hexacontahydrate?
The canonical SMILES for acetonitrile;hexacontahydrate is CC#N.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
What is the InChIKey of acetonitrile;hexacontahydrate?
The InChIKey is FEYHIAMTHLYETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N.60H2O/c1-2-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1H3;60*1H2.
What are the key properties of acetonitrile;hexacontahydrate?
acetonitrile;hexacontahydrate has a molecular weight of 1121.95 g/mol, XLogP of -48.95, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;hexacontahydrate is sourced from PubChem (CID 141398916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).