2,2-bis(hydroxymethyl)propane-1,3-diol;[dihydroxy(tridecyl)phosphaniumyl]oxy-dihydroxy-tridecylphosphanium

C31H70O9P2+2 — CID 175809503

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;[dihydroxy(tridecyl)phosphaniumyl]oxy-dihydroxy-tridecylphosphanium
SMILESCCCCCCCCCCCCC[P+](O)(O)O[P+](O)(O)CCCCCCCCCCCCC.OCC(CO)(CO)CO
InChIInChI=1S/C26H58O5P2.C5H12O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(27,28)31-33(29,30)26-24-22-20-18-16-14-12-10-8-6-4-2;6-1-5(2-7,3-8)4-9/h27-30H,3-26H2,1-2H3;6-9H,1-4H2/q+2;
InChIKeyYYRMSJDCZFCGFG-UHFFFAOYSA-N
MW648.84 g/mol
LogP7.06
Rot. Bonds30

About 2,2-bis(hydroxymethyl)propane-1,3-diol;[dihydroxy(tridecyl)phosphaniumyl]oxy-dihydroxy-tridecylphosphanium

2,2-bis(hydroxymethyl)propane-1,3-diol;[dihydroxy(tridecyl)phosphaniumyl]oxy-dihydroxy-tridecylphosphanium (PubChem CID 175809503) has the molecular formula C31H70O9P2+2 and a molecular weight of 648.84 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;[dihydroxy(tridecyl)phosphaniumyl]oxy-dihydroxy-tridecylphosphanium.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;[dihydroxy(tridecyl)phosphaniumyl]oxy-dihydroxy-tridecylphosphanium
PubChem CID175809503
Molecular FormulaC31H70O9P2+2
Molecular Weight648.84 g/mol
Exact Mass648.45
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;[dihydroxy(tridecyl)phosphaniumyl]oxy-dihydroxy-tridecylphosphanium
SMILESCCCCCCCCCCCCC[P+](O)(O)O[P+](O)(O)CCCCCCCCCCCCC.OCC(CO)(CO)CO
InChIInChI=1S/C26H58O5P2.C5H12O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(27,28)31-33(29,30)26-24-22-20-18-16-14-12-10-8-6-4-2;6-1-5(2-7,3-8)4-9/h27-30H,3-26H2,1-2H3;6-9H,1-4H2/q+2;
InChIKeyYYRMSJDCZFCGFG-UHFFFAOYSA-N
XLogP7.06
TPSA171.07 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.84
LogP ≤ 57.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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

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CID 175443521
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CID 176610401
2,2-dioctyldecan-1-ol
CID 87374856
2,2-bis(2-hexyldecoxymethyl)propane-1,3-diol
CID 177314961
2-[[2-(hexylamino)-2-hydroxyethoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 166697705
2,6-didodecyl-2,6-bis(hydroxymethyl)heptane-1,7-diol
CID 142452979
2,2-bis(decoxymethyl)butan-1-ol
CID 71361310
2-ethyl-2-(octoxymethyl)propane-1,3-diol
CID 11345608
2,2-bis(hydroxymethyl)propane-1,3-diol;hexadecanoyl octadecanoate
CID 175019515
2,2-bis(hydroxymethyl)propane-1,3-diol;tetradecyl dihydrogen phosphite
CID 175158559
2,2-bis(hydroxymethyl)propane-1,3-diol;trihydroxy(dioctadecyl)-λ5-phosphane
CID 174961029

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;[dihydroxy(tridecyl)phosphaniumyl]oxy-dihydroxy-tridecylphosphanium?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;[dihydroxy(tridecyl)phosphaniumyl]oxy-dihydroxy-tridecylphosphanium (CID 175809503) is 2,2-bis(hydroxymethyl)propane-1,3-diol;[dihydroxy(tridecyl)phosphaniumyl]oxy-dihydroxy-tridecylphosphanium.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;[dihydroxy(tridecyl)phosphaniumyl]oxy-dihydroxy-tridecylphosphanium?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;[dihydroxy(tridecyl)phosphaniumyl]oxy-dihydroxy-tridecylphosphanium is CCCCCCCCCCCCC[P+](O)(O)O[P+](O)(O)CCCCCCCCCCCCC.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;[dihydroxy(tridecyl)phosphaniumyl]oxy-dihydroxy-tridecylphosphanium?
The InChIKey is YYRMSJDCZFCGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H58O5P2.C5H12O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(27,28)31-33(29,30)26-24-22-20-18-16-14-12-10-8-6-4-2;6-1-5(2-7,3-8)4-9/h27-30H,3-26H2,1-2H3;6-9H,1-4H2/q+2;.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;[dihydroxy(tridecyl)phosphaniumyl]oxy-dihydroxy-tridecylphosphanium?
2,2-bis(hydroxymethyl)propane-1,3-diol;[dihydroxy(tridecyl)phosphaniumyl]oxy-dihydroxy-tridecylphosphanium has a molecular weight of 648.84 g/mol, XLogP of 7.06, 30 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;[dihydroxy(tridecyl)phosphaniumyl]oxy-dihydroxy-tridecylphosphanium is sourced from PubChem (CID 175809503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).