calcium;N-(3-sulfonatopropyl)tridecanimidate;3-(tridecanoylamino)propane-1-sulfonic acid

C32H64CaN2O8S2 — CID 101283688

IUPACcalcium;N-(3-sulfonatopropyl)tridecanimidate;3-(tridecanoylamino)propane-1-sulfonic acid
SMILESCCCCCCCCCCCC/C([O-])=N/CCCS(=O)(=O)[O-].CCCCCCCCCCCCC(=O)NCCCS(=O)(=O)O.[Ca+2]
InChIInChI=1S/2C16H33NO4S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-13-16(18)17-14-12-15-22(19,20)21;/h2*2-15H2,1H3,(H,17,18)(H,19,20,21);/q;;+2/p-2
InChIKeyKASJOBPOKUJRPJ-UHFFFAOYSA-L
MW709.08 g/mol
LogP6.30
Rot. Bonds30

About calcium;N-(3-sulfonatopropyl)tridecanimidate;3-(tridecanoylamino)propane-1-sulfonic acid

calcium;N-(3-sulfonatopropyl)tridecanimidate;3-(tridecanoylamino)propane-1-sulfonic acid (PubChem CID 101283688) has the molecular formula C32H64CaN2O8S2 and a molecular weight of 709.08 g/mol. Its IUPAC name is calcium;N-(3-sulfonatopropyl)tridecanimidate;3-(tridecanoylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Namecalcium;N-(3-sulfonatopropyl)tridecanimidate;3-(tridecanoylamino)propane-1-sulfonic acid
PubChem CID101283688
Molecular FormulaC32H64CaN2O8S2
Molecular Weight709.08 g/mol
Exact Mass708.37
IUPAC Namecalcium;N-(3-sulfonatopropyl)tridecanimidate;3-(tridecanoylamino)propane-1-sulfonic acid
SMILESCCCCCCCCCCCC/C([O-])=N/CCCS(=O)(=O)[O-].CCCCCCCCCCCCC(=O)NCCCS(=O)(=O)O.[Ca+2]
InChIInChI=1S/2C16H33NO4S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-13-16(18)17-14-12-15-22(19,20)21;/h2*2-15H2,1H3,(H,17,18)(H,19,20,21);/q;;+2/p-2
InChIKeyKASJOBPOKUJRPJ-UHFFFAOYSA-L
XLogP6.30
TPSA176.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.08
LogP ≤ 56.30
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;3-(octanoylamino)propane-1-sulfonic acid;N-(3-sulfonatopropyl)octanimidate
CID 101283669
calcium;2-(docosanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)docosanimidate
CID 101283145
calcium;2-(pentadecanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)pentadecanimidate
CID 101283124
calcium;2-(dodecanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)dodecanimidate
CID 101283114
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
potassium N-(4-sulfobutyl)hexadecanimidate
CID 101284404

Frequently Asked Questions

What is the IUPAC name of calcium;N-(3-sulfonatopropyl)tridecanimidate;3-(tridecanoylamino)propane-1-sulfonic acid?
The IUPAC name of calcium;N-(3-sulfonatopropyl)tridecanimidate;3-(tridecanoylamino)propane-1-sulfonic acid (CID 101283688) is calcium;N-(3-sulfonatopropyl)tridecanimidate;3-(tridecanoylamino)propane-1-sulfonic acid.
What is the SMILES notation for calcium;N-(3-sulfonatopropyl)tridecanimidate;3-(tridecanoylamino)propane-1-sulfonic acid?
The canonical SMILES for calcium;N-(3-sulfonatopropyl)tridecanimidate;3-(tridecanoylamino)propane-1-sulfonic acid is CCCCCCCCCCCC/C([O-])=N/CCCS(=O)(=O)[O-].CCCCCCCCCCCCC(=O)NCCCS(=O)(=O)O.[Ca+2].
What is the InChIKey of calcium;N-(3-sulfonatopropyl)tridecanimidate;3-(tridecanoylamino)propane-1-sulfonic acid?
The InChIKey is KASJOBPOKUJRPJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H33NO4S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-13-16(18)17-14-12-15-22(19,20)21;/h2*2-15H2,1H3,(H,17,18)(H,19,20,21);/q;;+2/p-2.
What are the key properties of calcium;N-(3-sulfonatopropyl)tridecanimidate;3-(tridecanoylamino)propane-1-sulfonic acid?
calcium;N-(3-sulfonatopropyl)tridecanimidate;3-(tridecanoylamino)propane-1-sulfonic acid has a molecular weight of 709.08 g/mol, XLogP of 6.30, 30 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;N-(3-sulfonatopropyl)tridecanimidate;3-(tridecanoylamino)propane-1-sulfonic acid is sourced from PubChem (CID 101283688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).