sodium;acetonitrile;octadecyl sulfate

C20H40NNaO4S — CID 161356177

IUPACsodium;acetonitrile;octadecyl sulfate
SMILESCC#N.CCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C18H38O4S.C2H3N.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;1-2-3;/h2-18H2,1H3,(H,19,20,21);1H3;/q;;+1/p-1
InChIKeyRPDRBKVPZOVXQZ-UHFFFAOYSA-M
MW413.60 g/mol
LogP3.26
Rot. Bonds18

About sodium;acetonitrile;octadecyl sulfate

sodium;acetonitrile;octadecyl sulfate (PubChem CID 161356177) has the molecular formula C20H40NNaO4S and a molecular weight of 413.60 g/mol. Its IUPAC name is sodium;acetonitrile;octadecyl sulfate.

Molecular Properties

Compound Namesodium;acetonitrile;octadecyl sulfate
PubChem CID161356177
Molecular FormulaC20H40NNaO4S
Molecular Weight413.60 g/mol
Exact Mass413.26
IUPAC Namesodium;acetonitrile;octadecyl sulfate
SMILESCC#N.CCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C18H38O4S.C2H3N.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;1-2-3;/h2-18H2,1H3,(H,19,20,21);1H3;/q;;+1/p-1
InChIKeyRPDRBKVPZOVXQZ-UHFFFAOYSA-M
XLogP3.26
TPSA90.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.60
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

sodium tetradecyl sulfate
CID 23665770
sodium heptacosyl sulfate
CID 155090064
sodium hexyl sulfate
CID 23678858
disodium bis(hexadecyl sulfate)
CID 10394875
sodium pentadecyl sulfate
CID 23700089
aluminum;sodium;dodecyl sulfate
CID 160751560
sodium;dodecyl sulfate;bis(oxygen(2-));titanium(4+)
CID 162039562
potassium decyl sulfate
CID 23673657
copper(1+);dodecyl sulfate
CID 174360133
cobalt(2+);dodecyl sulfate
CID 87268751
dodecyl sulfate;gadolinium(3+)
CID 102378284
calcium nonyl sulfate
CID 101286747

Frequently Asked Questions

What is the IUPAC name of sodium;acetonitrile;octadecyl sulfate?
The IUPAC name of sodium;acetonitrile;octadecyl sulfate (CID 161356177) is sodium;acetonitrile;octadecyl sulfate.
What is the SMILES notation for sodium;acetonitrile;octadecyl sulfate?
The canonical SMILES for sodium;acetonitrile;octadecyl sulfate is CC#N.CCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium;acetonitrile;octadecyl sulfate?
The InChIKey is RPDRBKVPZOVXQZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H38O4S.C2H3N.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;1-2-3;/h2-18H2,1H3,(H,19,20,21);1H3;/q;;+1/p-1.
What are the key properties of sodium;acetonitrile;octadecyl sulfate?
sodium;acetonitrile;octadecyl sulfate has a molecular weight of 413.60 g/mol, XLogP of 3.26, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;acetonitrile;octadecyl sulfate is sourced from PubChem (CID 161356177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).