calcium bis(2-[(E)-hex-1-enyl]heptadecyl sulfate)

C46H90CaO8S2 — CID 101290295

IUPACcalcium bis(2-[(E)-hex-1-enyl]heptadecyl sulfate)
SMILESCCCC/C=C/C(CCCCCCCCCCCCCCC)COS(=O)(=O)[O-].CCCC/C=C/C(CCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C23H46O4S.Ca/c2*1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-23(20-18-8-6-4-2)22-27-28(24,25)26;/h2*18,20,23H,3-17,19,21-22H2,1-2H3,(H,24,25,26);/q;;+2/p-2/b2*20-18+;
InChIKeyKVCMOVQWIHDKND-WIVYKRKESA-L
MW875.43 g/mol
LogP14.23
Rot. Bonds42

About calcium bis(2-[(E)-hex-1-enyl]heptadecyl sulfate)

calcium bis(2-[(E)-hex-1-enyl]heptadecyl sulfate) (PubChem CID 101290295) has the molecular formula C46H90CaO8S2 and a molecular weight of 875.43 g/mol. Its IUPAC name is calcium bis(2-[(E)-hex-1-enyl]heptadecyl sulfate).

Molecular Properties

Compound Namecalcium bis(2-[(E)-hex-1-enyl]heptadecyl sulfate)
PubChem CID101290295
Molecular FormulaC46H90CaO8S2
Molecular Weight875.43 g/mol
Exact Mass874.57
IUPAC Namecalcium bis(2-[(E)-hex-1-enyl]heptadecyl sulfate)
SMILESCCCC/C=C/C(CCCCCCCCCCCCCCC)COS(=O)(=O)[O-].CCCC/C=C/C(CCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C23H46O4S.Ca/c2*1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-23(20-18-8-6-4-2)22-27-28(24,25)26;/h2*18,20,23H,3-17,19,21-22H2,1-2H3,(H,24,25,26);/q;;+2/p-2/b2*20-18+;
InChIKeyKVCMOVQWIHDKND-WIVYKRKESA-L
XLogP14.23
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds42
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.43
LogP ≤ 514.23
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)-hex-1-enyl]nonyl sulfate)
CID 101290263
calcium bis(2-[(E)-hex-1-enyl]undecyl sulfate)
CID 101290271
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(2-[(E)-heptadec-1-enyl]icosyl sulfate)
CID 101290684
calcium bis([(E)-2-hexyldodec-3-enyl] sulfate)
CID 101289369
calcium bis([(E)-2-hexylhenicos-3-enyl] sulfate)
CID 101289405

Frequently Asked Questions

What is the IUPAC name of calcium bis(2-[(E)-hex-1-enyl]heptadecyl sulfate)?
The IUPAC name of calcium bis(2-[(E)-hex-1-enyl]heptadecyl sulfate) (CID 101290295) is calcium bis(2-[(E)-hex-1-enyl]heptadecyl sulfate).
What is the SMILES notation for calcium bis(2-[(E)-hex-1-enyl]heptadecyl sulfate)?
The canonical SMILES for calcium bis(2-[(E)-hex-1-enyl]heptadecyl sulfate) is CCCC/C=C/C(CCCCCCCCCCCCCCC)COS(=O)(=O)[O-].CCCC/C=C/C(CCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(2-[(E)-hex-1-enyl]heptadecyl sulfate)?
The InChIKey is KVCMOVQWIHDKND-WIVYKRKESA-L. The full InChI is InChI=1S/2C23H46O4S.Ca/c2*1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-23(20-18-8-6-4-2)22-27-28(24,25)26;/h2*18,20,23H,3-17,19,21-22H2,1-2H3,(H,24,25,26);/q;;+2/p-2/b2*20-18+;.
What are the key properties of calcium bis(2-[(E)-hex-1-enyl]heptadecyl sulfate)?
calcium bis(2-[(E)-hex-1-enyl]heptadecyl sulfate) has a molecular weight of 875.43 g/mol, XLogP of 14.23, 42 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-[(E)-hex-1-enyl]heptadecyl sulfate) is sourced from PubChem (CID 101290295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).