calcium bis(2-(4-nonylphenoxy)ethoxy-oxido-oxophosphanium)

C34H54CaO8P2+2 — CID 169488118

IUPACcalcium bis(2-(4-nonylphenoxy)ethoxy-oxido-oxophosphanium)
SMILESCCCCCCCCCc1ccc(OCCO[P+](=O)[O-])cc1.CCCCCCCCCc1ccc(OCCO[P+](=O)[O-])cc1.[Ca+2]
InChIInChI=1S/2C17H27O4P.Ca/c2*1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)20-14-15-21-22(18)19;/h2*10-13H,2-9,14-15H2,1H3;/q;;+2
InChIKeyMIGRVMKKMOHFNG-UHFFFAOYSA-N
MW692.82 g/mol
LogP8.40
Rot. Bonds26

About calcium bis(2-(4-nonylphenoxy)ethoxy-oxido-oxophosphanium)

calcium bis(2-(4-nonylphenoxy)ethoxy-oxido-oxophosphanium) (PubChem CID 169488118) has the molecular formula C34H54CaO8P2+2 and a molecular weight of 692.82 g/mol. Its IUPAC name is calcium bis(2-(4-nonylphenoxy)ethoxy-oxido-oxophosphanium).

Molecular Properties

Compound Namecalcium bis(2-(4-nonylphenoxy)ethoxy-oxido-oxophosphanium)
PubChem CID169488118
Molecular FormulaC34H54CaO8P2+2
Molecular Weight692.82 g/mol
Exact Mass692.29
IUPAC Namecalcium bis(2-(4-nonylphenoxy)ethoxy-oxido-oxophosphanium)
SMILESCCCCCCCCCc1ccc(OCCO[P+](=O)[O-])cc1.CCCCCCCCCc1ccc(OCCO[P+](=O)[O-])cc1.[Ca+2]
InChIInChI=1S/2C17H27O4P.Ca/c2*1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)20-14-15-21-22(18)19;/h2*10-13H,2-9,14-15H2,1H3;/q;;+2
InChIKeyMIGRVMKKMOHFNG-UHFFFAOYSA-N
XLogP8.40
TPSA117.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.82
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-hexoxy-4-pentylbenzene
CID 54277450
4-(4-nonylphenoxy)butanoate
CID 22965467
1-(2-icosoxyethoxy)-4-nonylbenzene
CID 175309903
1-hexyl-4-(2-propoxyethoxy)benzene
CID 91210467
potassium 2-(4-nonylphenoxy)ethyl sulfate
CID 21361875
2-(4-octylphenoxy)ethyl ethanesulfonate
CID 57186582
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
1-nonoxy-4-propylbenzene
CID 118632119
sodium 2-(4-octylphenoxy)ethanesulfonate
CID 22947527
2-(4-heptylphenoxy)ethanamine;hydrochloride
CID 164576424
4-(4-heptylphenoxy)butan-1-amine
CID 164576429
1-(8-bromooctoxy)-4-octylbenzene
CID 71362088

Frequently Asked Questions

What is the IUPAC name of calcium bis(2-(4-nonylphenoxy)ethoxy-oxido-oxophosphanium)?
The IUPAC name of calcium bis(2-(4-nonylphenoxy)ethoxy-oxido-oxophosphanium) (CID 169488118) is calcium bis(2-(4-nonylphenoxy)ethoxy-oxido-oxophosphanium).
What is the SMILES notation for calcium bis(2-(4-nonylphenoxy)ethoxy-oxido-oxophosphanium)?
The canonical SMILES for calcium bis(2-(4-nonylphenoxy)ethoxy-oxido-oxophosphanium) is CCCCCCCCCc1ccc(OCCO[P+](=O)[O-])cc1.CCCCCCCCCc1ccc(OCCO[P+](=O)[O-])cc1.[Ca+2].
What is the InChIKey of calcium bis(2-(4-nonylphenoxy)ethoxy-oxido-oxophosphanium)?
The InChIKey is MIGRVMKKMOHFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H27O4P.Ca/c2*1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)20-14-15-21-22(18)19;/h2*10-13H,2-9,14-15H2,1H3;/q;;+2.
What are the key properties of calcium bis(2-(4-nonylphenoxy)ethoxy-oxido-oxophosphanium)?
calcium bis(2-(4-nonylphenoxy)ethoxy-oxido-oxophosphanium) has a molecular weight of 692.82 g/mol, XLogP of 8.40, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-(4-nonylphenoxy)ethoxy-oxido-oxophosphanium) is sourced from PubChem (CID 169488118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).