calcium;sodium;hydride;nonadecyl naphthalene-1-sulfonate

C29H49CaNaO3S — CID 174802695

IUPACcalcium;sodium;hydride;nonadecyl naphthalene-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCCCOS(=O)(=O)c1cccc2ccccc12.[Ca+2].[H-].[H-].[H-].[Na+]
InChIInChI=1S/C29H46O3S.Ca.Na.3H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-32-33(30,31)29-25-21-23-27-22-18-19-24-28(27)29;;;;;/h18-19,21-25H,2-17,20,26H2,1H3;;;;;/q;+2;+1;3*-1
InChIKeyQSABUIWKWYLPDO-UHFFFAOYSA-N
MW540.84 g/mol
LogP6.16
Rot. Bonds20

About calcium;sodium;hydride;nonadecyl naphthalene-1-sulfonate

calcium;sodium;hydride;nonadecyl naphthalene-1-sulfonate (PubChem CID 174802695) has the molecular formula C29H49CaNaO3S and a molecular weight of 540.84 g/mol. Its IUPAC name is calcium;sodium;hydride;nonadecyl naphthalene-1-sulfonate.

Molecular Properties

Compound Namecalcium;sodium;hydride;nonadecyl naphthalene-1-sulfonate
PubChem CID174802695
Molecular FormulaC29H49CaNaO3S
Molecular Weight540.84 g/mol
Exact Mass540.29
IUPAC Namecalcium;sodium;hydride;nonadecyl naphthalene-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCCCOS(=O)(=O)c1cccc2ccccc12.[Ca+2].[H-].[H-].[H-].[Na+]
InChIInChI=1S/C29H46O3S.Ca.Na.3H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-32-33(30,31)29-25-21-23-27-22-18-19-24-28(27)29;;;;;/h18-19,21-25H,2-17,20,26H2,1H3;;;;;/q;+2;+1;3*-1
InChIKeyQSABUIWKWYLPDO-UHFFFAOYSA-N
XLogP6.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.84
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

calcium;decyl naphthalene-1-sulfonate;hydride
CID 175405341
calcium;dodecyl naphthalene-1-sulfonate;hydride
CID 173445411
sodium;hydride;octyl naphthalene-1-sulfonate
CID 173042835
tetracosyl naphthalene-1-sulfonate
CID 158617627
CID 160937661
CID 160937661
CID 57352872
CID 57352872
sodium;butyl naphthalene-1-sulfonate;dodecane
CID 159299814
dioctyl naphthalene-1,2-disulfonate
CID 154410963
tridecyl 2-methylbenzenesulfonate
CID 173454644
hexyl 4-hydroxynaphthalene-1-sulfonate
CID 23325951
CID 173257865
CID 173257865
octadecyl 2,3-dimethylbenzenesulfonate
CID 57356383

Frequently Asked Questions

What is the IUPAC name of calcium;sodium;hydride;nonadecyl naphthalene-1-sulfonate?
The IUPAC name of calcium;sodium;hydride;nonadecyl naphthalene-1-sulfonate (CID 174802695) is calcium;sodium;hydride;nonadecyl naphthalene-1-sulfonate.
What is the SMILES notation for calcium;sodium;hydride;nonadecyl naphthalene-1-sulfonate?
The canonical SMILES for calcium;sodium;hydride;nonadecyl naphthalene-1-sulfonate is CCCCCCCCCCCCCCCCCCCOS(=O)(=O)c1cccc2ccccc12.[Ca+2].[H-].[H-].[H-].[Na+].
What is the InChIKey of calcium;sodium;hydride;nonadecyl naphthalene-1-sulfonate?
The InChIKey is QSABUIWKWYLPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O3S.Ca.Na.3H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-32-33(30,31)29-25-21-23-27-22-18-19-24-28(27)29;;;;;/h18-19,21-25H,2-17,20,26H2,1H3;;;;;/q;+2;+1;3*-1.
What are the key properties of calcium;sodium;hydride;nonadecyl naphthalene-1-sulfonate?
calcium;sodium;hydride;nonadecyl naphthalene-1-sulfonate has a molecular weight of 540.84 g/mol, XLogP of 6.16, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;sodium;hydride;nonadecyl naphthalene-1-sulfonate is sourced from PubChem (CID 174802695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).