calcium;4-[[(E)-henicos-2-enoyl]amino]butane-1-sulfonic acid;(E)-N-(4-sulfonatobutyl)henicos-2-enimidate

C50H96CaN2O8S2 — CID 101284570

IUPACcalcium;4-[[(E)-henicos-2-enoyl]amino]butane-1-sulfonic acid;(E)-N-(4-sulfonatobutyl)henicos-2-enimidate
SMILESCCCCCCCCCCCCCCCCCC/C=C/C(=O)NCCCCS(=O)(=O)O.CCCCCCCCCCCCCCCCCC/C=C/C([O-])=N/CCCCS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C25H49NO4S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25(27)26-23-20-21-24-31(28,29)30;/h2*19,22H,2-18,20-21,23-24H2,1H3,(H,26,27)(H,28,29,30);/q;;+2/p-2/b2*22-19+;
InChIKeyRGPCECOOOHNKSD-MLCXYKCRSA-L
MW957.54 g/mol
LogP12.88
Rot. Bonds46

About calcium;4-[[(E)-henicos-2-enoyl]amino]butane-1-sulfonic acid;(E)-N-(4-sulfonatobutyl)henicos-2-enimidate

calcium;4-[[(E)-henicos-2-enoyl]amino]butane-1-sulfonic acid;(E)-N-(4-sulfonatobutyl)henicos-2-enimidate (PubChem CID 101284570) has the molecular formula C50H96CaN2O8S2 and a molecular weight of 957.54 g/mol. Its IUPAC name is calcium;4-[[(E)-henicos-2-enoyl]amino]butane-1-sulfonic acid;(E)-N-(4-sulfonatobutyl)henicos-2-enimidate.

Molecular Properties

Compound Namecalcium;4-[[(E)-henicos-2-enoyl]amino]butane-1-sulfonic acid;(E)-N-(4-sulfonatobutyl)henicos-2-enimidate
PubChem CID101284570
Molecular FormulaC50H96CaN2O8S2
Molecular Weight957.54 g/mol
Exact Mass956.62
IUPAC Namecalcium;4-[[(E)-henicos-2-enoyl]amino]butane-1-sulfonic acid;(E)-N-(4-sulfonatobutyl)henicos-2-enimidate
SMILESCCCCCCCCCCCCCCCCCC/C=C/C(=O)NCCCCS(=O)(=O)O.CCCCCCCCCCCCCCCCCC/C=C/C([O-])=N/CCCCS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C25H49NO4S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25(27)26-23-20-21-24-31(28,29)30;/h2*19,22H,2-18,20-21,23-24H2,1H3,(H,26,27)(H,28,29,30);/q;;+2/p-2/b2*22-19+;
InChIKeyRGPCECOOOHNKSD-MLCXYKCRSA-L
XLogP12.88
TPSA176.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds46
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.54
LogP ≤ 512.88
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[[(E)-dodec-2-enoyl]amino]butane-1-sulfonic acid
CID 101284524
potassium (E)-N-(3-sulfopropyl)tridec-2-enimidate
CID 101283823
3-[[(E)-oct-2-enoyl]amino]propane-1-sulfonic acid
CID 101283798
calcium;3-(octanoylamino)propane-1-sulfonic acid;N-(3-sulfonatopropyl)octanimidate
CID 101283669
calcium;N-(3-sulfonatopropyl)tridecanimidate;3-(tridecanoylamino)propane-1-sulfonic acid
CID 101283688
(E)-N-butyldec-2-enamide
CID 160628271
N-[2-(icos-2-enoylamino)ethyl]icos-2-enamide
CID 87333364
4-[[(Z)-octadec-9-enoyl]amino]butane-1-sulfonic acid
CID 101284550
potassium (E)-N-(3-sulfopropyl)octadec-9-enimidate
CID 101283847
3-[[(Z)-docos-13-enoyl]amino]propane-1-sulfonic acid
CID 101283868
calcium bis(4-[[(E)-heptadec-2-enoyl]-methylamino]butane-1-sulfonate)
CID 101284638
azanium (Z)-nonadec-10-ene-1-sulfonate
CID 162350746

Frequently Asked Questions

What is the IUPAC name of calcium;4-[[(E)-henicos-2-enoyl]amino]butane-1-sulfonic acid;(E)-N-(4-sulfonatobutyl)henicos-2-enimidate?
The IUPAC name of calcium;4-[[(E)-henicos-2-enoyl]amino]butane-1-sulfonic acid;(E)-N-(4-sulfonatobutyl)henicos-2-enimidate (CID 101284570) is calcium;4-[[(E)-henicos-2-enoyl]amino]butane-1-sulfonic acid;(E)-N-(4-sulfonatobutyl)henicos-2-enimidate.
What is the SMILES notation for calcium;4-[[(E)-henicos-2-enoyl]amino]butane-1-sulfonic acid;(E)-N-(4-sulfonatobutyl)henicos-2-enimidate?
The canonical SMILES for calcium;4-[[(E)-henicos-2-enoyl]amino]butane-1-sulfonic acid;(E)-N-(4-sulfonatobutyl)henicos-2-enimidate is CCCCCCCCCCCCCCCCCC/C=C/C(=O)NCCCCS(=O)(=O)O.CCCCCCCCCCCCCCCCCC/C=C/C([O-])=N/CCCCS(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium;4-[[(E)-henicos-2-enoyl]amino]butane-1-sulfonic acid;(E)-N-(4-sulfonatobutyl)henicos-2-enimidate?
The InChIKey is RGPCECOOOHNKSD-MLCXYKCRSA-L. The full InChI is InChI=1S/2C25H49NO4S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25(27)26-23-20-21-24-31(28,29)30;/h2*19,22H,2-18,20-21,23-24H2,1H3,(H,26,27)(H,28,29,30);/q;;+2/p-2/b2*22-19+;.
What are the key properties of calcium;4-[[(E)-henicos-2-enoyl]amino]butane-1-sulfonic acid;(E)-N-(4-sulfonatobutyl)henicos-2-enimidate?
calcium;4-[[(E)-henicos-2-enoyl]amino]butane-1-sulfonic acid;(E)-N-(4-sulfonatobutyl)henicos-2-enimidate has a molecular weight of 957.54 g/mol, XLogP of 12.88, 46 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;4-[[(E)-henicos-2-enoyl]amino]butane-1-sulfonic acid;(E)-N-(4-sulfonatobutyl)henicos-2-enimidate is sourced from PubChem (CID 101284570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).