carbanylium;1,1-diphosphonatododecan-1-ol;bis(yttrium)

C14H30O7P2Y2-2 — CID 158889526

IUPACcarbanylium;1,1-diphosphonatododecan-1-ol;bis(yttrium)
SMILESCCCCCCCCCCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-].[CH3+].[CH3+].[Y].[Y]
InChIInChI=1S/C12H28O7P2.2CH3.2Y/c1-2-3-4-5-6-7-8-9-10-11-12(13,20(14,15)16)21(17,18)19;;;;/h13H,2-11H2,1H3,(H2,14,15,16)(H2,17,18,19);2*1H3;;/q;2*+1;;/p-4
InChIKeyPOGLYETUGQRZCX-UHFFFAOYSA-J
MW550.15 g/mol
LogP1.28
Rot. Bonds12

About carbanylium;1,1-diphosphonatododecan-1-ol;bis(yttrium)

carbanylium;1,1-diphosphonatododecan-1-ol;bis(yttrium) (PubChem CID 158889526) has the molecular formula C14H30O7P2Y2-2 and a molecular weight of 550.15 g/mol. Its IUPAC name is carbanylium;1,1-diphosphonatododecan-1-ol;bis(yttrium).

Molecular Properties

Compound Namecarbanylium;1,1-diphosphonatododecan-1-ol;bis(yttrium)
PubChem CID158889526
Molecular FormulaC14H30O7P2Y2-2
Molecular Weight550.15 g/mol
Exact Mass549.96
IUPAC Namecarbanylium;1,1-diphosphonatododecan-1-ol;bis(yttrium)
SMILESCCCCCCCCCCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-].[CH3+].[CH3+].[Y].[Y]
InChIInChI=1S/C12H28O7P2.2CH3.2Y/c1-2-3-4-5-6-7-8-9-10-11-12(13,20(14,15)16)21(17,18)19;;;;/h13H,2-11H2,1H3,(H2,14,15,16)(H2,17,18,19);2*1H3;;/q;2*+1;;/p-4
InChIKeyPOGLYETUGQRZCX-UHFFFAOYSA-J
XLogP1.28
TPSA146.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.15
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1-hydroxy-1-phosphonohenicosyl)phosphonic acid
CID 57218930
tetrasodium;(1,12-dihydroxy-12,12-diphosphonato-1-phosphonododecyl)phosphonic acid
CID 102068584
tetrasodium;hydride;tetrakis((1-hydroxy-1-phosphonononyl)phosphonic acid)
CID 173412899
3-ethyldecan-3-yl-dioxido-oxo-λ5-phosphane
CID 20522342
5-aminodecan-5-ol diphosphate
CID 23158796
(4-hydroxy-4,4-diphosphonatobutyl)azanium
CID 7048550
3-ethyldecan-3-ylphosphonic acid
CID 20522343
3-ethylicosan-3-ylphosphonic acid
CID 146503819
trisodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonatopropyl]phosphinate
CID 45275026
disodium;dodecane;hydrogen phosphate;hydrate
CID 172768251
8-heptylpentacosan-8-ylphosphonic acid
CID 151553369
5,5-dibutylhexadecane;phosphoric acid
CID 175353536

Frequently Asked Questions

What is the IUPAC name of carbanylium;1,1-diphosphonatododecan-1-ol;bis(yttrium)?
The IUPAC name of carbanylium;1,1-diphosphonatododecan-1-ol;bis(yttrium) (CID 158889526) is carbanylium;1,1-diphosphonatododecan-1-ol;bis(yttrium).
What is the SMILES notation for carbanylium;1,1-diphosphonatododecan-1-ol;bis(yttrium)?
The canonical SMILES for carbanylium;1,1-diphosphonatododecan-1-ol;bis(yttrium) is CCCCCCCCCCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-].[CH3+].[CH3+].[Y].[Y].
What is the InChIKey of carbanylium;1,1-diphosphonatododecan-1-ol;bis(yttrium)?
The InChIKey is POGLYETUGQRZCX-UHFFFAOYSA-J. The full InChI is InChI=1S/C12H28O7P2.2CH3.2Y/c1-2-3-4-5-6-7-8-9-10-11-12(13,20(14,15)16)21(17,18)19;;;;/h13H,2-11H2,1H3,(H2,14,15,16)(H2,17,18,19);2*1H3;;/q;2*+1;;/p-4.
What are the key properties of carbanylium;1,1-diphosphonatododecan-1-ol;bis(yttrium)?
carbanylium;1,1-diphosphonatododecan-1-ol;bis(yttrium) has a molecular weight of 550.15 g/mol, XLogP of 1.28, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbanylium;1,1-diphosphonatododecan-1-ol;bis(yttrium) is sourced from PubChem (CID 158889526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).