[2-(3-decylimidazol-1-ium-1-yl)-1-hydroxy-1-trihydroxyphosphaniumylethyl]-trihydroxyphosphanium

C15H33N2O7P2+3 — CID 117071727

IUPAC[2-(3-decylimidazol-1-ium-1-yl)-1-hydroxy-1-trihydroxyphosphaniumylethyl]-trihydroxyphosphanium
SMILESCCCCCCCCCCn1cc[n+](CC(O)([P+](O)(O)O)[P+](O)(O)O)c1
InChIInChI=1S/C15H33N2O7P2/c1-2-3-4-5-6-7-8-9-10-16-11-12-17(14-16)13-15(18,25(19,20)21)26(22,23)24/h11-12,14,18-24H,2-10,13H2,1H3/q+3
InChIKeyHIZZEONUHBKPET-UHFFFAOYSA-N
MW415.38 g/mol
LogP1.04
Rot. Bonds13

About [2-(3-decylimidazol-1-ium-1-yl)-1-hydroxy-1-trihydroxyphosphaniumylethyl]-trihydroxyphosphanium

[2-(3-decylimidazol-1-ium-1-yl)-1-hydroxy-1-trihydroxyphosphaniumylethyl]-trihydroxyphosphanium (PubChem CID 117071727) has the molecular formula C15H33N2O7P2+3 and a molecular weight of 415.38 g/mol. Its IUPAC name is [2-(3-decylimidazol-1-ium-1-yl)-1-hydroxy-1-trihydroxyphosphaniumylethyl]-trihydroxyphosphanium.

Molecular Properties

Compound Name[2-(3-decylimidazol-1-ium-1-yl)-1-hydroxy-1-trihydroxyphosphaniumylethyl]-trihydroxyphosphanium
PubChem CID117071727
Molecular FormulaC15H33N2O7P2+3
Molecular Weight415.38 g/mol
Exact Mass415.17
IUPAC Name[2-(3-decylimidazol-1-ium-1-yl)-1-hydroxy-1-trihydroxyphosphaniumylethyl]-trihydroxyphosphanium
SMILESCCCCCCCCCCn1cc[n+](CC(O)([P+](O)(O)O)[P+](O)(O)O)c1
InChIInChI=1S/C15H33N2O7P2/c1-2-3-4-5-6-7-8-9-10-16-11-12-17(14-16)13-15(18,25(19,20)21)26(22,23)24/h11-12,14,18-24H,2-10,13H2,1H3/q+3
InChIKeyHIZZEONUHBKPET-UHFFFAOYSA-N
XLogP1.04
TPSA150.42 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.38
LogP ≤ 51.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(3-octylimidazol-1-ium-1-yl)propan-2-ol bromide
CID 142695907
[1-hydroxy-2-(3-pentylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid
CID 71625855
1-(3-decylimidazol-1-ium-1-yl)hexan-2-ol
CID 101409300
hydroxy-[(1S)-1-hydroxy-2-(3-octylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphinate
CID 137349775
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1-propyl-3-undecylimidazol-1-ium
CID 87807956

Frequently Asked Questions

What is the IUPAC name of [2-(3-decylimidazol-1-ium-1-yl)-1-hydroxy-1-trihydroxyphosphaniumylethyl]-trihydroxyphosphanium?
The IUPAC name of [2-(3-decylimidazol-1-ium-1-yl)-1-hydroxy-1-trihydroxyphosphaniumylethyl]-trihydroxyphosphanium (CID 117071727) is [2-(3-decylimidazol-1-ium-1-yl)-1-hydroxy-1-trihydroxyphosphaniumylethyl]-trihydroxyphosphanium.
What is the SMILES notation for [2-(3-decylimidazol-1-ium-1-yl)-1-hydroxy-1-trihydroxyphosphaniumylethyl]-trihydroxyphosphanium?
The canonical SMILES for [2-(3-decylimidazol-1-ium-1-yl)-1-hydroxy-1-trihydroxyphosphaniumylethyl]-trihydroxyphosphanium is CCCCCCCCCCn1cc[n+](CC(O)([P+](O)(O)O)[P+](O)(O)O)c1.
What is the InChIKey of [2-(3-decylimidazol-1-ium-1-yl)-1-hydroxy-1-trihydroxyphosphaniumylethyl]-trihydroxyphosphanium?
The InChIKey is HIZZEONUHBKPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33N2O7P2/c1-2-3-4-5-6-7-8-9-10-16-11-12-17(14-16)13-15(18,25(19,20)21)26(22,23)24/h11-12,14,18-24H,2-10,13H2,1H3/q+3.
What are the key properties of [2-(3-decylimidazol-1-ium-1-yl)-1-hydroxy-1-trihydroxyphosphaniumylethyl]-trihydroxyphosphanium?
[2-(3-decylimidazol-1-ium-1-yl)-1-hydroxy-1-trihydroxyphosphaniumylethyl]-trihydroxyphosphanium has a molecular weight of 415.38 g/mol, XLogP of 1.04, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-decylimidazol-1-ium-1-yl)-1-hydroxy-1-trihydroxyphosphaniumylethyl]-trihydroxyphosphanium is sourced from PubChem (CID 117071727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).