calcium;2-(pentadecanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)pentadecanimidate

C34H68CaN2O8S2 — CID 101283124

IUPACcalcium;2-(pentadecanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)pentadecanimidate
SMILESCCCCCCCCCCCCCC/C([O-])=N/CCS(=O)(=O)[O-].CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O.[Ca+2]
InChIInChI=1S/2C17H35NO4S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)18-15-16-23(20,21)22;/h2*2-16H2,1H3,(H,18,19)(H,20,21,22);/q;;+2/p-2
InChIKeyODZVTECLNBTEHD-UHFFFAOYSA-L
MW737.14 g/mol
LogP7.08
Rot. Bonds32

About calcium;2-(pentadecanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)pentadecanimidate

calcium;2-(pentadecanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)pentadecanimidate (PubChem CID 101283124) has the molecular formula C34H68CaN2O8S2 and a molecular weight of 737.14 g/mol. Its IUPAC name is calcium;2-(pentadecanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)pentadecanimidate.

Molecular Properties

Compound Namecalcium;2-(pentadecanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)pentadecanimidate
PubChem CID101283124
Molecular FormulaC34H68CaN2O8S2
Molecular Weight737.14 g/mol
Exact Mass736.40
IUPAC Namecalcium;2-(pentadecanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)pentadecanimidate
SMILESCCCCCCCCCCCCCC/C([O-])=N/CCS(=O)(=O)[O-].CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O.[Ca+2]
InChIInChI=1S/2C17H35NO4S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)18-15-16-23(20,21)22;/h2*2-16H2,1H3,(H,18,19)(H,20,21,22);/q;;+2/p-2
InChIKeyODZVTECLNBTEHD-UHFFFAOYSA-L
XLogP7.08
TPSA176.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.14
LogP ≤ 57.08
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;2-(docosanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)docosanimidate
CID 101283145
calcium;2-(dodecanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)dodecanimidate
CID 101283114
calcium;N-(3-sulfonatopropyl)tridecanimidate;3-(tridecanoylamino)propane-1-sulfonic acid
CID 101283688
calcium;3-(octanoylamino)propane-1-sulfonic acid;N-(3-sulfonatopropyl)octanimidate
CID 101283669
2-(hexanoylamino)ethanesulfonic acid
CID 2245940
sodium N-(2-sulfoethyl)hexadecanimidate
CID 101283125
sodium 2-(octadecanoylamino)ethanesulfonate
CID 23664344
potassium N-(2-sulfoethyl)nonadecanimidate
CID 101283135
potassium N-(2-sulfoethyl)tetracosanimidate
CID 101283150
sodium N-(2-sulfoethyl)pentadecanimidate
CID 101283121
sodium N-(2-sulfoethyl)heptadecanimidate
CID 101283128
potassium N-(3-sulfopropyl)hexadecanimidate
CID 101283698

Frequently Asked Questions

What is the IUPAC name of calcium;2-(pentadecanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)pentadecanimidate?
The IUPAC name of calcium;2-(pentadecanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)pentadecanimidate (CID 101283124) is calcium;2-(pentadecanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)pentadecanimidate.
What is the SMILES notation for calcium;2-(pentadecanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)pentadecanimidate?
The canonical SMILES for calcium;2-(pentadecanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)pentadecanimidate is CCCCCCCCCCCCCC/C([O-])=N/CCS(=O)(=O)[O-].CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O.[Ca+2].
What is the InChIKey of calcium;2-(pentadecanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)pentadecanimidate?
The InChIKey is ODZVTECLNBTEHD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H35NO4S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)18-15-16-23(20,21)22;/h2*2-16H2,1H3,(H,18,19)(H,20,21,22);/q;;+2/p-2.
What are the key properties of calcium;2-(pentadecanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)pentadecanimidate?
calcium;2-(pentadecanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)pentadecanimidate has a molecular weight of 737.14 g/mol, XLogP of 7.08, 32 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-(pentadecanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)pentadecanimidate is sourced from PubChem (CID 101283124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).