sodium;acetonitrile;heptyl sulfite;hydride

C9H19NNaO3S- — CID 174796778

IUPACsodium;acetonitrile;heptyl sulfite;hydride
SMILESCC#N.CCCCCCCOS(=O)[O-].[H-].[Na+]
InChIInChI=1S/C7H16O3S.C2H3N.Na.H/c1-2-3-4-5-6-7-10-11(8)9;1-2-3;;/h2-7H2,1H3,(H,8,9);1H3;;/q;;+1;-1/p-1
InChIKeyPAXSXPGJBJINJG-UHFFFAOYSA-M
MW244.31 g/mol
LogP-0.59
Rot. Bonds7

About sodium;acetonitrile;heptyl sulfite;hydride

sodium;acetonitrile;heptyl sulfite;hydride (PubChem CID 174796778) has the molecular formula C9H19NNaO3S- and a molecular weight of 244.31 g/mol. Its IUPAC name is sodium;acetonitrile;heptyl sulfite;hydride.

Molecular Properties

Compound Namesodium;acetonitrile;heptyl sulfite;hydride
PubChem CID174796778
Molecular FormulaC9H19NNaO3S-
Molecular Weight244.31 g/mol
Exact Mass244.10
IUPAC Namesodium;acetonitrile;heptyl sulfite;hydride
SMILESCC#N.CCCCCCCOS(=O)[O-].[H-].[Na+]
InChIInChI=1S/C7H16O3S.C2H3N.Na.H/c1-2-3-4-5-6-7-10-11(8)9;1-2-3;;/h2-7H2,1H3,(H,8,9);1H3;;/q;;+1;-1/p-1
InChIKeyPAXSXPGJBJINJG-UHFFFAOYSA-M
XLogP-0.59
TPSA73.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

potassium;hydride;octyl sulfite
CID 174439661
lithium;dodecyl sulfite;hydride
CID 174417370
methane;octyl sulfite
CID 159287523
sodium;1-dodecoxydodecane;sulfite
CID 89262454
pentadecyl pentyl sulfite
CID 6421054
pentyl undecyl sulfite
CID 6421050
sodium;acetonitrile;octadecyl sulfate
CID 161356177
ethyl hexyl sulfite
CID 87282770
butyl tetradecyl sulfite
CID 6420804
nonadecyl hydrogen sulfite
CID 57310669
5-aminopentyl sulfite
CID 57200749
heptadecyl hydrogen sulfite
CID 57062838

Frequently Asked Questions

What is the IUPAC name of sodium;acetonitrile;heptyl sulfite;hydride?
The IUPAC name of sodium;acetonitrile;heptyl sulfite;hydride (CID 174796778) is sodium;acetonitrile;heptyl sulfite;hydride.
What is the SMILES notation for sodium;acetonitrile;heptyl sulfite;hydride?
The canonical SMILES for sodium;acetonitrile;heptyl sulfite;hydride is CC#N.CCCCCCCOS(=O)[O-].[H-].[Na+].
What is the InChIKey of sodium;acetonitrile;heptyl sulfite;hydride?
The InChIKey is PAXSXPGJBJINJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16O3S.C2H3N.Na.H/c1-2-3-4-5-6-7-10-11(8)9;1-2-3;;/h2-7H2,1H3,(H,8,9);1H3;;/q;;+1;-1/p-1.
What are the key properties of sodium;acetonitrile;heptyl sulfite;hydride?
sodium;acetonitrile;heptyl sulfite;hydride has a molecular weight of 244.31 g/mol, XLogP of -0.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;acetonitrile;heptyl sulfite;hydride is sourced from PubChem (CID 174796778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).