calcium;3-(octanoylamino)propane-1-sulfonic acid;N-(3-sulfonatopropyl)octanimidate

C22H44CaN2O8S2 — CID 101283669

IUPACcalcium;3-(octanoylamino)propane-1-sulfonic acid;N-(3-sulfonatopropyl)octanimidate
SMILESCCCCCCC/C([O-])=N/CCCS(=O)(=O)[O-].CCCCCCCC(=O)NCCCS(=O)(=O)O.[Ca+2]
InChIInChI=1S/2C11H23NO4S.Ca/c2*1-2-3-4-5-6-8-11(13)12-9-7-10-17(14,15)16;/h2*2-10H2,1H3,(H,12,13)(H,14,15,16);/q;;+2/p-2
InChIKeyJHRRUJYBIFTGHI-UHFFFAOYSA-L
MW568.81 g/mol
LogP2.40
Rot. Bonds20

About calcium;3-(octanoylamino)propane-1-sulfonic acid;N-(3-sulfonatopropyl)octanimidate

calcium;3-(octanoylamino)propane-1-sulfonic acid;N-(3-sulfonatopropyl)octanimidate (PubChem CID 101283669) has the molecular formula C22H44CaN2O8S2 and a molecular weight of 568.81 g/mol. Its IUPAC name is calcium;3-(octanoylamino)propane-1-sulfonic acid;N-(3-sulfonatopropyl)octanimidate.

Molecular Properties

Compound Namecalcium;3-(octanoylamino)propane-1-sulfonic acid;N-(3-sulfonatopropyl)octanimidate
PubChem CID101283669
Molecular FormulaC22H44CaN2O8S2
Molecular Weight568.81 g/mol
Exact Mass568.22
IUPAC Namecalcium;3-(octanoylamino)propane-1-sulfonic acid;N-(3-sulfonatopropyl)octanimidate
SMILESCCCCCCC/C([O-])=N/CCCS(=O)(=O)[O-].CCCCCCCC(=O)NCCCS(=O)(=O)O.[Ca+2]
InChIInChI=1S/2C11H23NO4S.Ca/c2*1-2-3-4-5-6-8-11(13)12-9-7-10-17(14,15)16;/h2*2-10H2,1H3,(H,12,13)(H,14,15,16);/q;;+2/p-2
InChIKeyJHRRUJYBIFTGHI-UHFFFAOYSA-L
XLogP2.40
TPSA176.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.81
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

calcium;N-(3-sulfonatopropyl)tridecanimidate;3-(tridecanoylamino)propane-1-sulfonic acid
CID 101283688
calcium;2-(pentadecanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)pentadecanimidate
CID 101283124
calcium;2-(dodecanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)dodecanimidate
CID 101283114
calcium;2-(docosanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)docosanimidate
CID 101283145
3-(icosanoylamino)propane-1-sulfonic acid
CID 101283712
3-(octanoylamino)propane-1-sulfonic acid
CID 101283667
potassium N-(3-sulfopropyl)hexadecanimidate
CID 101283698
potassium N-(3-sulfopropyl)icosanimidate
CID 101283713
3-(hexanoylamino)propane-1-sulfonic acid
CID 122611271
4-(nonadecanoylamino)butane-1-sulfonic acid
CID 101284415
sodium N-(4-sulfobutyl)tridecanimidate
CID 101284390
sodium N-(4-sulfobutyl)octanimidate
CID 101284371

Frequently Asked Questions

What is the IUPAC name of calcium;3-(octanoylamino)propane-1-sulfonic acid;N-(3-sulfonatopropyl)octanimidate?
The IUPAC name of calcium;3-(octanoylamino)propane-1-sulfonic acid;N-(3-sulfonatopropyl)octanimidate (CID 101283669) is calcium;3-(octanoylamino)propane-1-sulfonic acid;N-(3-sulfonatopropyl)octanimidate.
What is the SMILES notation for calcium;3-(octanoylamino)propane-1-sulfonic acid;N-(3-sulfonatopropyl)octanimidate?
The canonical SMILES for calcium;3-(octanoylamino)propane-1-sulfonic acid;N-(3-sulfonatopropyl)octanimidate is CCCCCCC/C([O-])=N/CCCS(=O)(=O)[O-].CCCCCCCC(=O)NCCCS(=O)(=O)O.[Ca+2].
What is the InChIKey of calcium;3-(octanoylamino)propane-1-sulfonic acid;N-(3-sulfonatopropyl)octanimidate?
The InChIKey is JHRRUJYBIFTGHI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H23NO4S.Ca/c2*1-2-3-4-5-6-8-11(13)12-9-7-10-17(14,15)16;/h2*2-10H2,1H3,(H,12,13)(H,14,15,16);/q;;+2/p-2.
What are the key properties of calcium;3-(octanoylamino)propane-1-sulfonic acid;N-(3-sulfonatopropyl)octanimidate?
calcium;3-(octanoylamino)propane-1-sulfonic acid;N-(3-sulfonatopropyl)octanimidate has a molecular weight of 568.81 g/mol, XLogP of 2.40, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;3-(octanoylamino)propane-1-sulfonic acid;N-(3-sulfonatopropyl)octanimidate is sourced from PubChem (CID 101283669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).