calcium bis(2-[(E)-undec-1-enyl]pentadecyl sulfate)

C52H102CaO8S2 — CID 101290532

IUPACcalcium bis(2-[(E)-undec-1-enyl]pentadecyl sulfate)
SMILESCCCCCCCCC/C=C/C(CCCCCCCCCCCCC)COS(=O)(=O)[O-].CCCCCCCCC/C=C/C(CCCCCCCCCCCCC)COS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C26H52O4S.Ca/c2*1-3-5-7-9-11-13-14-16-18-20-22-24-26(25-30-31(27,28)29)23-21-19-17-15-12-10-8-6-4-2;/h2*21,23,26H,3-20,22,24-25H2,1-2H3,(H,27,28,29);/q;;+2/p-2/b2*23-21+;
InChIKeyUNJUGWBGHPSFIR-CICAIDFCSA-L
MW959.59 g/mol
LogP16.57
Rot. Bonds48

About calcium bis(2-[(E)-undec-1-enyl]pentadecyl sulfate)

calcium bis(2-[(E)-undec-1-enyl]pentadecyl sulfate) (PubChem CID 101290532) has the molecular formula C52H102CaO8S2 and a molecular weight of 959.59 g/mol. Its IUPAC name is calcium bis(2-[(E)-undec-1-enyl]pentadecyl sulfate).

Molecular Properties

Compound Namecalcium bis(2-[(E)-undec-1-enyl]pentadecyl sulfate)
PubChem CID101290532
Molecular FormulaC52H102CaO8S2
Molecular Weight959.59 g/mol
Exact Mass958.66
IUPAC Namecalcium bis(2-[(E)-undec-1-enyl]pentadecyl sulfate)
SMILESCCCCCCCCC/C=C/C(CCCCCCCCCCCCC)COS(=O)(=O)[O-].CCCCCCCCC/C=C/C(CCCCCCCCCCCCC)COS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C26H52O4S.Ca/c2*1-3-5-7-9-11-13-14-16-18-20-22-24-26(25-30-31(27,28)29)23-21-19-17-15-12-10-8-6-4-2;/h2*21,23,26H,3-20,22,24-25H2,1-2H3,(H,27,28,29);/q;;+2/p-2/b2*23-21+;
InChIKeyUNJUGWBGHPSFIR-CICAIDFCSA-L
XLogP16.57
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds48
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.59
LogP ≤ 516.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

calcium bis(2-[(E)-heptadec-1-enyl]icosyl sulfate)
CID 101290684
calcium bis([(E)-2-hexyldodec-3-enyl] sulfate)
CID 101289369
calcium bis([(E)-2-hexyltetracos-3-enyl] sulfate)
CID 101289417
calcium bis(2-[(E)-dec-1-enyl]heptadecyl sulfate)
CID 101290504
calcium bis(2-[(E)-dec-1-enyl]tridecyl sulfate)
CID 101290488
calcium bis([(E)-2-octylundec-3-enyl] sulfate)
CID 101289489
calcium bis(2-[(E)-non-1-enyl]tridecyl sulfate)
CID 101290423
calcium bis([(E)-2-decylpentadec-3-enyl] sulfate)
CID 101289093
calcium bis([(E)-2-hexylhenicos-3-enyl] sulfate)
CID 101289405
calcium bis([(E)-2-nonyldocos-3-enyl] sulfate)
CID 101289069
calcium bis(2-[(E)-oct-1-enyl]tetradecyl sulfate)
CID 101290383
calcium bis(2-[(E)-hex-1-enyl]heptadecyl sulfate)
CID 101290295

Frequently Asked Questions

What is the IUPAC name of calcium bis(2-[(E)-undec-1-enyl]pentadecyl sulfate)?
The IUPAC name of calcium bis(2-[(E)-undec-1-enyl]pentadecyl sulfate) (CID 101290532) is calcium bis(2-[(E)-undec-1-enyl]pentadecyl sulfate).
What is the SMILES notation for calcium bis(2-[(E)-undec-1-enyl]pentadecyl sulfate)?
The canonical SMILES for calcium bis(2-[(E)-undec-1-enyl]pentadecyl sulfate) is CCCCCCCCC/C=C/C(CCCCCCCCCCCCC)COS(=O)(=O)[O-].CCCCCCCCC/C=C/C(CCCCCCCCCCCCC)COS(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(2-[(E)-undec-1-enyl]pentadecyl sulfate)?
The InChIKey is UNJUGWBGHPSFIR-CICAIDFCSA-L. The full InChI is InChI=1S/2C26H52O4S.Ca/c2*1-3-5-7-9-11-13-14-16-18-20-22-24-26(25-30-31(27,28)29)23-21-19-17-15-12-10-8-6-4-2;/h2*21,23,26H,3-20,22,24-25H2,1-2H3,(H,27,28,29);/q;;+2/p-2/b2*23-21+;.
What are the key properties of calcium bis(2-[(E)-undec-1-enyl]pentadecyl sulfate)?
calcium bis(2-[(E)-undec-1-enyl]pentadecyl sulfate) has a molecular weight of 959.59 g/mol, XLogP of 16.57, 48 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-[(E)-undec-1-enyl]pentadecyl sulfate) is sourced from PubChem (CID 101290532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).