[(1S,4aR,10aR)-6,7-bis(phenylmethoxy)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-1-ium-1-yl]methyl benzyl hydrogen phosphate

C38H45NO6P+ — CID 164817834

About [(1S,4aR,10aR)-6,7-bis(phenylmethoxy)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-1-ium-1-yl]methyl benzyl hydrogen phosphate

[(1S,4aR,10aR)-6,7-bis(phenylmethoxy)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-1-ium-1-yl]methyl benzyl hydrogen phosphate (PubChem CID 164817834) has the molecular formula C38H45NO6P+ and a molecular weight of 642.75 g/mol. Its IUPAC name is [(1S,4aR,10aR)-6,7-bis(phenylmethoxy)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-1-ium-1-yl]methyl benzyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(1S,4aR,10aR)-6,7-bis(phenylmethoxy)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-1-ium-1-yl]methyl benzyl hydrogen phosphate
• PubChem CID: 164817834
• Molecular Formula: C38H45NO6P+
• Molecular Weight: 642.75 g/mol
• Exact Mass: 642.30
• IUPAC Name: [(1S,4aR,10aR)-6,7-bis(phenylmethoxy)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-1-ium-1-yl]methyl benzyl hydrogen phosphate
• SMILES: CCC[N@+]1(COP(=O)(O)OCc2ccccc2)CCC[C@@H]2Cc3c(ccc(OCc4ccccc4)c3OCc3ccccc3)C[C@H]21
• InChI: InChI=1S/C38H44NO6P/c1-2-22-39(29-45-46(40,41)44-28-32-17-10-5-11-18-32)23-12-19-34-24-35-33(25-36(34)39)20-21-37(42-26-30-13-6-3-7-14-30)38(35)43-27-31-15-8-4-9-16-31/h3-11,13-18,20-21,34,36H,2,12,19,22-29H2,1H3/p+1/t34-,36-,39-/m1/s1
• InChIKey: VKFLFWBDPVMOKW-IFXRHVSASA-O
• XLogP: 8.24
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.75
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4aR,10aR)-6,7-bis(phenylmethoxy)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-1-ium-1-yl]methyl benzyl hydrogen phosphate?

The IUPAC name of [(1S,4aR,10aR)-6,7-bis(phenylmethoxy)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-1-ium-1-yl]methyl benzyl hydrogen phosphate (CID 164817834) is [(1S,4aR,10aR)-6,7-bis(phenylmethoxy)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-1-ium-1-yl]methyl benzyl hydrogen phosphate.

What is the SMILES notation for [(1S,4aR,10aR)-6,7-bis(phenylmethoxy)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-1-ium-1-yl]methyl benzyl hydrogen phosphate?

The canonical SMILES for [(1S,4aR,10aR)-6,7-bis(phenylmethoxy)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-1-ium-1-yl]methyl benzyl hydrogen phosphate is CCC[N@+]1(COP(=O)(O)OCc2ccccc2)CCC[C@@H]2Cc3c(ccc(OCc4ccccc4)c3OCc3ccccc3)C[C@H]21.

What is the InChIKey of [(1S,4aR,10aR)-6,7-bis(phenylmethoxy)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-1-ium-1-yl]methyl benzyl hydrogen phosphate?

The InChIKey is VKFLFWBDPVMOKW-IFXRHVSASA-O. The full InChI is InChI=1S/C38H44NO6P/c1-2-22-39(29-45-46(40,41)44-28-32-17-10-5-11-18-32)23-12-19-34-24-35-33(25-36(34)39)20-21-37(42-26-30-13-6-3-7-14-30)38(35)43-27-31-15-8-4-9-16-31/h3-11,13-18,20-21,34,36H,2,12,19,22-29H2,1H3/p+1/t34-,36-,39-/m1/s1.

What are the key properties of [(1S,4aR,10aR)-6,7-bis(phenylmethoxy)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-1-ium-1-yl]methyl benzyl hydrogen phosphate?

[(1S,4aR,10aR)-6,7-bis(phenylmethoxy)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-1-ium-1-yl]methyl benzyl hydrogen phosphate has a molecular weight of 642.75 g/mol, XLogP of 8.24, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4aR,10aR)-6,7-bis(phenylmethoxy)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-1-ium-1-yl]methyl benzyl hydrogen phosphate is sourced from PubChem (CID 164817834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).