[2-(3-heptylimidazol-1-ium-1-yl)-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane

C12H21N2O6P2-3 — CID 137349403

IUPAC[2-(3-heptylimidazol-1-ium-1-yl)-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane
SMILESCCCCCCCn1cc[n+](CC(P(=O)([O-])[O-])P(=O)([O-])[O-])c1
InChIInChI=1S/C12H24N2O6P2/c1-2-3-4-5-6-7-13-8-9-14(11-13)10-12(21(15,16)17)22(18,19)20/h8-9,11-12H,2-7,10H2,1H3,(H3-,15,16,17,18,19,20)/p-3
InChIKeyGQXQNORVSDKRHM-UHFFFAOYSA-K
MW351.26 g/mol
LogP-1.10
Rot. Bonds10

About [2-(3-heptylimidazol-1-ium-1-yl)-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane

[2-(3-heptylimidazol-1-ium-1-yl)-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane (PubChem CID 137349403) has the molecular formula C12H21N2O6P2-3 and a molecular weight of 351.26 g/mol. Its IUPAC name is [2-(3-heptylimidazol-1-ium-1-yl)-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane.

Molecular Properties

Compound Name[2-(3-heptylimidazol-1-ium-1-yl)-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane
PubChem CID137349403
Molecular FormulaC12H21N2O6P2-3
Molecular Weight351.26 g/mol
Exact Mass351.09
IUPAC Name[2-(3-heptylimidazol-1-ium-1-yl)-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane
SMILESCCCCCCCn1cc[n+](CC(P(=O)([O-])[O-])P(=O)([O-])[O-])c1
InChIInChI=1S/C12H24N2O6P2/c1-2-3-4-5-6-7-13-8-9-14(11-13)10-12(21(15,16)17)22(18,19)20/h8-9,11-12H,2-7,10H2,1H3,(H3-,15,16,17,18,19,20)/p-3
InChIKeyGQXQNORVSDKRHM-UHFFFAOYSA-K
XLogP-1.10
TPSA135.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 5-1.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(3-pentadecylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid
CID 71624439
[1-phosphono-2-(3-tetradecylimidazol-1-ium-1-yl)ethyl]phosphonic acid
CID 71624437
1-(3-decylimidazol-1-ium-1-yl)hexan-2-ol
CID 101409300
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
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-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1-propyl-3-undecylimidazol-1-ium
CID 87807956
hexakis(fluoro-dioxido-oxo-λ5-phosphane);dodecakis(1-methyl-3-pentylimidazol-1-ium)
CID 173063535

Frequently Asked Questions

What is the IUPAC name of [2-(3-heptylimidazol-1-ium-1-yl)-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane?
The IUPAC name of [2-(3-heptylimidazol-1-ium-1-yl)-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane (CID 137349403) is [2-(3-heptylimidazol-1-ium-1-yl)-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane.
What is the SMILES notation for [2-(3-heptylimidazol-1-ium-1-yl)-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane?
The canonical SMILES for [2-(3-heptylimidazol-1-ium-1-yl)-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane is CCCCCCCn1cc[n+](CC(P(=O)([O-])[O-])P(=O)([O-])[O-])c1.
What is the InChIKey of [2-(3-heptylimidazol-1-ium-1-yl)-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane?
The InChIKey is GQXQNORVSDKRHM-UHFFFAOYSA-K. The full InChI is InChI=1S/C12H24N2O6P2/c1-2-3-4-5-6-7-13-8-9-14(11-13)10-12(21(15,16)17)22(18,19)20/h8-9,11-12H,2-7,10H2,1H3,(H3-,15,16,17,18,19,20)/p-3.
What are the key properties of [2-(3-heptylimidazol-1-ium-1-yl)-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane?
[2-(3-heptylimidazol-1-ium-1-yl)-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane has a molecular weight of 351.26 g/mol, XLogP of -1.10, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-heptylimidazol-1-ium-1-yl)-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane is sourced from PubChem (CID 137349403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).