[(1R,9R)-4-hydroxy-16-methyl-16-azoniatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5-trien-16-yl]methyl dihydrogen phosphate

C17H25NO5P+ — CID 59867598

IUPAC[(1R,9R)-4-hydroxy-16-methyl-16-azoniatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5-trien-16-yl]methyl dihydrogen phosphate
SMILESC[N+]1(COP(=O)(O)O)C[C@]23CCCCC2[C@H]1Cc1ccc(O)cc13
InChIInChI=1S/C17H24NO5P/c1-18(11-23-24(20,21)22)10-17-7-3-2-4-14(17)16(18)8-12-5-6-13(19)9-15(12)17/h5-6,9,14,16H,2-4,7-8,10-11H2,1H3,(H2-,19,20,21,22)/p+1/t14?,16-,17-,18?/m1/s1
InChIKeyCBWWQWXROFAIGM-FZBQFSLMSA-O
MW354.36 g/mol
LogP2.27
Rot. Bonds3

About [(1R,9R)-4-hydroxy-16-methyl-16-azoniatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5-trien-16-yl]methyl dihydrogen phosphate

[(1R,9R)-4-hydroxy-16-methyl-16-azoniatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5-trien-16-yl]methyl dihydrogen phosphate (PubChem CID 59867598) has the molecular formula C17H25NO5P+ and a molecular weight of 354.36 g/mol. Its IUPAC name is [(1R,9R)-4-hydroxy-16-methyl-16-azoniatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5-trien-16-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,9R)-4-hydroxy-16-methyl-16-azoniatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5-trien-16-yl]methyl dihydrogen phosphate
PubChem CID59867598
Molecular FormulaC17H25NO5P+
Molecular Weight354.36 g/mol
Exact Mass354.15
IUPAC Name[(1R,9R)-4-hydroxy-16-methyl-16-azoniatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5-trien-16-yl]methyl dihydrogen phosphate
SMILESC[N+]1(COP(=O)(O)O)C[C@]23CCCCC2[C@H]1Cc1ccc(O)cc13
InChIInChI=1S/C17H24NO5P/c1-18(11-23-24(20,21)22)10-17-7-3-2-4-14(17)16(18)8-12-5-6-13(19)9-15(12)17/h5-6,9,14,16H,2-4,7-8,10-11H2,1H3,(H2-,19,20,21,22)/p+1/t14?,16-,17-,18?/m1/s1
InChIKeyCBWWQWXROFAIGM-FZBQFSLMSA-O
XLogP2.27
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,9R)-4-hydroxy-16-methyl-16-azoniatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5-trien-16-yl]methyl dihydrogen phosphate?
The IUPAC name of [(1R,9R)-4-hydroxy-16-methyl-16-azoniatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5-trien-16-yl]methyl dihydrogen phosphate (CID 59867598) is [(1R,9R)-4-hydroxy-16-methyl-16-azoniatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5-trien-16-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(1R,9R)-4-hydroxy-16-methyl-16-azoniatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5-trien-16-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(1R,9R)-4-hydroxy-16-methyl-16-azoniatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5-trien-16-yl]methyl dihydrogen phosphate is C[N+]1(COP(=O)(O)O)C[C@]23CCCCC2[C@H]1Cc1ccc(O)cc13.
What is the InChIKey of [(1R,9R)-4-hydroxy-16-methyl-16-azoniatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5-trien-16-yl]methyl dihydrogen phosphate?
The InChIKey is CBWWQWXROFAIGM-FZBQFSLMSA-O. The full InChI is InChI=1S/C17H24NO5P/c1-18(11-23-24(20,21)22)10-17-7-3-2-4-14(17)16(18)8-12-5-6-13(19)9-15(12)17/h5-6,9,14,16H,2-4,7-8,10-11H2,1H3,(H2-,19,20,21,22)/p+1/t14?,16-,17-,18?/m1/s1.
What are the key properties of [(1R,9R)-4-hydroxy-16-methyl-16-azoniatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5-trien-16-yl]methyl dihydrogen phosphate?
[(1R,9R)-4-hydroxy-16-methyl-16-azoniatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5-trien-16-yl]methyl dihydrogen phosphate has a molecular weight of 354.36 g/mol, XLogP of 2.27, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9R)-4-hydroxy-16-methyl-16-azoniatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5-trien-16-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 59867598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).