calcium;dodecyl naphthalene-1-sulfonate;hydride

C22H34CaO3S — CID 173445411

IUPACcalcium;dodecyl naphthalene-1-sulfonate;hydride
SMILESCCCCCCCCCCCCOS(=O)(=O)c1cccc2ccccc12.[Ca+2].[H-].[H-]
InChIInChI=1S/C22H32O3S.Ca.2H/c1-2-3-4-5-6-7-8-9-10-13-19-25-26(23,24)22-18-14-16-20-15-11-12-17-21(20)22;;;/h11-12,14-18H,2-10,13,19H2,1H3;;;/q;+2;2*-1
InChIKeyGAXNCUDQWVCMNC-UHFFFAOYSA-N
MW418.66 g/mol
LogP6.31
Rot. Bonds13

About calcium;dodecyl naphthalene-1-sulfonate;hydride

calcium;dodecyl naphthalene-1-sulfonate;hydride (PubChem CID 173445411) has the molecular formula C22H34CaO3S and a molecular weight of 418.66 g/mol. Its IUPAC name is calcium;dodecyl naphthalene-1-sulfonate;hydride.

Molecular Properties

Compound Namecalcium;dodecyl naphthalene-1-sulfonate;hydride
PubChem CID173445411
Molecular FormulaC22H34CaO3S
Molecular Weight418.66 g/mol
Exact Mass418.19
IUPAC Namecalcium;dodecyl naphthalene-1-sulfonate;hydride
SMILESCCCCCCCCCCCCOS(=O)(=O)c1cccc2ccccc12.[Ca+2].[H-].[H-]
InChIInChI=1S/C22H32O3S.Ca.2H/c1-2-3-4-5-6-7-8-9-10-13-19-25-26(23,24)22-18-14-16-20-15-11-12-17-21(20)22;;;/h11-12,14-18H,2-10,13,19H2,1H3;;;/q;+2;2*-1
InChIKeyGAXNCUDQWVCMNC-UHFFFAOYSA-N
XLogP6.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.66
LogP ≤ 56.31
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'}

Analyze calcium;dodecyl naphthalene-1-sulfonate;hydride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

calcium;decyl naphthalene-1-sulfonate;hydride
CID 175405341
calcium;sodium;hydride;nonadecyl naphthalene-1-sulfonate
CID 174802695
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
octadecyl 2,3-dimethylbenzenesulfonate
CID 57356383
CID 173257865
CID 173257865

Frequently Asked Questions

What is the IUPAC name of calcium;dodecyl naphthalene-1-sulfonate;hydride?
The IUPAC name of calcium;dodecyl naphthalene-1-sulfonate;hydride (CID 173445411) is calcium;dodecyl naphthalene-1-sulfonate;hydride.
What is the SMILES notation for calcium;dodecyl naphthalene-1-sulfonate;hydride?
The canonical SMILES for calcium;dodecyl naphthalene-1-sulfonate;hydride is CCCCCCCCCCCCOS(=O)(=O)c1cccc2ccccc12.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;dodecyl naphthalene-1-sulfonate;hydride?
The InChIKey is GAXNCUDQWVCMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3S.Ca.2H/c1-2-3-4-5-6-7-8-9-10-13-19-25-26(23,24)22-18-14-16-20-15-11-12-17-21(20)22;;;/h11-12,14-18H,2-10,13,19H2,1H3;;;/q;+2;2*-1.
What are the key properties of calcium;dodecyl naphthalene-1-sulfonate;hydride?
calcium;dodecyl naphthalene-1-sulfonate;hydride has a molecular weight of 418.66 g/mol, XLogP of 6.31, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;dodecyl naphthalene-1-sulfonate;hydride is sourced from PubChem (CID 173445411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).