acetonitrile;octadecahydrate

C2H39NO18 — CID 139940377

IUPACacetonitrile;octadecahydrate
SMILESCC#N.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
InChIInChI=1S/C2H3N.18H2O/c1-2-3;;;;;;;;;;;;;;;;;;/h1H3;18*1H2
InChIKeyIXDMNZTXYLJGOP-UHFFFAOYSA-N
MW365.32 g/mol
LogP-14.31
Rot. Bonds

About acetonitrile;octadecahydrate

acetonitrile;octadecahydrate (PubChem CID 139940377) has the molecular formula C2H39NO18 and a molecular weight of 365.32 g/mol. Its IUPAC name is acetonitrile;octadecahydrate.

Molecular Properties

Compound Nameacetonitrile;octadecahydrate
PubChem CID139940377
Molecular FormulaC2H39NO18
Molecular Weight365.32 g/mol
Exact Mass365.22
IUPAC Nameacetonitrile;octadecahydrate
SMILESCC#N.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
InChIInChI=1S/C2H3N.18H2O/c1-2-3;;;;;;;;;;;;;;;;;;/h1H3;18*1H2
InChIKeyIXDMNZTXYLJGOP-UHFFFAOYSA-N
XLogP-14.31
TPSA590.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.32
LogP ≤ 5-14.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;octadecahydrate?
The IUPAC name of acetonitrile;octadecahydrate (CID 139940377) is acetonitrile;octadecahydrate.
What is the SMILES notation for acetonitrile;octadecahydrate?
The canonical SMILES for acetonitrile;octadecahydrate is CC#N.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
What is the InChIKey of acetonitrile;octadecahydrate?
The InChIKey is IXDMNZTXYLJGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N.18H2O/c1-2-3;;;;;;;;;;;;;;;;;;/h1H3;18*1H2.
What are the key properties of acetonitrile;octadecahydrate?
acetonitrile;octadecahydrate has a molecular weight of 365.32 g/mol, XLogP of -14.31, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;octadecahydrate is sourced from PubChem (CID 139940377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).