dihydroxy-[[6-[[hydroxy(2-methylpropoxy)phosphoryl]methyl]-4-methyl-2-pyridinyl]methyl]-(2-methylpropoxy)phosphanium

C16H30NO6P2+ — CID 118899366

IUPACdihydroxy-[[6-[[hydroxy(2-methylpropoxy)phosphoryl]methyl]-4-methyl-2-pyridinyl]methyl]-(2-methylpropoxy)phosphanium
SMILESCc1cc(CP(=O)(O)OCC(C)C)nc(C[P+](O)(O)OCC(C)C)c1
InChIInChI=1S/C16H29NO6P2/c1-12(2)8-22-24(18,19)10-15-6-14(5)7-16(17-15)11-25(20,21)23-9-13(3)4/h6-7,12-13,18-19H,8-11H2,1-5H3/p+1
InChIKeyBTUFTBURSOPALU-UHFFFAOYSA-O
MW394.37 g/mol
LogP3.67
Rot. Bonds10

About dihydroxy-[[6-[[hydroxy(2-methylpropoxy)phosphoryl]methyl]-4-methyl-2-pyridinyl]methyl]-(2-methylpropoxy)phosphanium

dihydroxy-[[6-[[hydroxy(2-methylpropoxy)phosphoryl]methyl]-4-methyl-2-pyridinyl]methyl]-(2-methylpropoxy)phosphanium (PubChem CID 118899366) has the molecular formula C16H30NO6P2+ and a molecular weight of 394.37 g/mol. Its IUPAC name is dihydroxy-[[6-[[hydroxy(2-methylpropoxy)phosphoryl]methyl]-4-methyl-2-pyridinyl]methyl]-(2-methylpropoxy)phosphanium.

Molecular Properties

Compound Namedihydroxy-[[6-[[hydroxy(2-methylpropoxy)phosphoryl]methyl]-4-methyl-2-pyridinyl]methyl]-(2-methylpropoxy)phosphanium
PubChem CID118899366
Molecular FormulaC16H30NO6P2+
Molecular Weight394.37 g/mol
Exact Mass394.15
IUPAC Namedihydroxy-[[6-[[hydroxy(2-methylpropoxy)phosphoryl]methyl]-4-methyl-2-pyridinyl]methyl]-(2-methylpropoxy)phosphanium
SMILESCc1cc(CP(=O)(O)OCC(C)C)nc(C[P+](O)(O)OCC(C)C)c1
InChIInChI=1S/C16H29NO6P2/c1-12(2)8-22-24(18,19)10-15-6-14(5)7-16(17-15)11-25(20,21)23-9-13(3)4/h6-7,12-13,18-19H,8-11H2,1-5H3/p+1
InChIKeyBTUFTBURSOPALU-UHFFFAOYSA-O
XLogP3.67
TPSA109.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dihydroxy-[[6-[[hydroxy(2-methylpropoxy)phosphoryl]methyl]-4-methyl-2-pyridinyl]methyl]-(2-methylpropoxy)phosphanium?
The IUPAC name of dihydroxy-[[6-[[hydroxy(2-methylpropoxy)phosphoryl]methyl]-4-methyl-2-pyridinyl]methyl]-(2-methylpropoxy)phosphanium (CID 118899366) is dihydroxy-[[6-[[hydroxy(2-methylpropoxy)phosphoryl]methyl]-4-methyl-2-pyridinyl]methyl]-(2-methylpropoxy)phosphanium.
What is the SMILES notation for dihydroxy-[[6-[[hydroxy(2-methylpropoxy)phosphoryl]methyl]-4-methyl-2-pyridinyl]methyl]-(2-methylpropoxy)phosphanium?
The canonical SMILES for dihydroxy-[[6-[[hydroxy(2-methylpropoxy)phosphoryl]methyl]-4-methyl-2-pyridinyl]methyl]-(2-methylpropoxy)phosphanium is Cc1cc(CP(=O)(O)OCC(C)C)nc(C[P+](O)(O)OCC(C)C)c1.
What is the InChIKey of dihydroxy-[[6-[[hydroxy(2-methylpropoxy)phosphoryl]methyl]-4-methyl-2-pyridinyl]methyl]-(2-methylpropoxy)phosphanium?
The InChIKey is BTUFTBURSOPALU-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H29NO6P2/c1-12(2)8-22-24(18,19)10-15-6-14(5)7-16(17-15)11-25(20,21)23-9-13(3)4/h6-7,12-13,18-19H,8-11H2,1-5H3/p+1.
What are the key properties of dihydroxy-[[6-[[hydroxy(2-methylpropoxy)phosphoryl]methyl]-4-methyl-2-pyridinyl]methyl]-(2-methylpropoxy)phosphanium?
dihydroxy-[[6-[[hydroxy(2-methylpropoxy)phosphoryl]methyl]-4-methyl-2-pyridinyl]methyl]-(2-methylpropoxy)phosphanium has a molecular weight of 394.37 g/mol, XLogP of 3.67, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy-[[6-[[hydroxy(2-methylpropoxy)phosphoryl]methyl]-4-methyl-2-pyridinyl]methyl]-(2-methylpropoxy)phosphanium is sourced from PubChem (CID 118899366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).