calcium bis(2-[(E)-heptadec-1-enyl]icosyl sulfate)

C74H146CaO8S2 — CID 101290684

IUPACcalcium bis(2-[(E)-heptadec-1-enyl]icosyl sulfate)
SMILESCCCCCCCCCCCCCCC/C=C/C(CCCCCCCCCCCCCCCCCC)COS(=O)(=O)[O-].CCCCCCCCCCCCCCC/C=C/C(CCCCCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C37H74O4S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(36-41-42(38,39)40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*32,34,37H,3-31,33,35-36H2,1-2H3,(H,38,39,40);/q;;+2/p-2/b2*34-32+;
InChIKeyDRXDEPKJNNSPLO-CVLOTWGZSA-L
MW1268.19 g/mol
LogP25.16
Rot. Bonds70

About calcium bis(2-[(E)-heptadec-1-enyl]icosyl sulfate)

calcium bis(2-[(E)-heptadec-1-enyl]icosyl sulfate) (PubChem CID 101290684) has the molecular formula C74H146CaO8S2 and a molecular weight of 1268.19 g/mol. Its IUPAC name is calcium bis(2-[(E)-heptadec-1-enyl]icosyl sulfate).

Molecular Properties

Compound Namecalcium bis(2-[(E)-heptadec-1-enyl]icosyl sulfate)
PubChem CID101290684
Molecular FormulaC74H146CaO8S2
Molecular Weight1268.19 g/mol
Exact Mass1267.01
IUPAC Namecalcium bis(2-[(E)-heptadec-1-enyl]icosyl sulfate)
SMILESCCCCCCCCCCCCCCC/C=C/C(CCCCCCCCCCCCCCCCCC)COS(=O)(=O)[O-].CCCCCCCCCCCCCCC/C=C/C(CCCCCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C37H74O4S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(36-41-42(38,39)40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*32,34,37H,3-31,33,35-36H2,1-2H3,(H,38,39,40);/q;;+2/p-2/b2*34-32+;
InChIKeyDRXDEPKJNNSPLO-CVLOTWGZSA-L
XLogP25.16
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds70
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001268.19
LogP ≤ 525.16
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([(E)-2-hexyldodec-3-enyl] sulfate)
CID 101289369
calcium bis(2-[(E)-undec-1-enyl]pentadecyl sulfate)
CID 101290532
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)-heptadec-1-enyl]icosyl sulfate)?
The IUPAC name of calcium bis(2-[(E)-heptadec-1-enyl]icosyl sulfate) (CID 101290684) is calcium bis(2-[(E)-heptadec-1-enyl]icosyl sulfate).
What is the SMILES notation for calcium bis(2-[(E)-heptadec-1-enyl]icosyl sulfate)?
The canonical SMILES for calcium bis(2-[(E)-heptadec-1-enyl]icosyl sulfate) is CCCCCCCCCCCCCCC/C=C/C(CCCCCCCCCCCCCCCCCC)COS(=O)(=O)[O-].CCCCCCCCCCCCCCC/C=C/C(CCCCCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(2-[(E)-heptadec-1-enyl]icosyl sulfate)?
The InChIKey is DRXDEPKJNNSPLO-CVLOTWGZSA-L. The full InChI is InChI=1S/2C37H74O4S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(36-41-42(38,39)40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*32,34,37H,3-31,33,35-36H2,1-2H3,(H,38,39,40);/q;;+2/p-2/b2*34-32+;.
What are the key properties of calcium bis(2-[(E)-heptadec-1-enyl]icosyl sulfate)?
calcium bis(2-[(E)-heptadec-1-enyl]icosyl sulfate) has a molecular weight of 1268.19 g/mol, XLogP of 25.16, 70 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-[(E)-heptadec-1-enyl]icosyl sulfate) is sourced from PubChem (CID 101290684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).