disodium;[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] phosphate

C16H22NNa2O5P — CID 155724665

IUPACdisodium;[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] phosphate
SMILESCCCN1CCC[C@@H]2Cc3c(ccc(O)c3OP(=O)([O-])[O-])C[C@H]21.[Na+].[Na+]
InChIInChI=1S/C16H24NO5P.2Na/c1-2-7-17-8-3-4-12-9-13-11(10-14(12)17)5-6-15(18)16(13)22-23(19,20)21;;/h5-6,12,14,18H,2-4,7-10H2,1H3,(H2,19,20,21);;/q;2*+1/p-2/t12-,14-;;/m1../s1
InChIKeyJFXXNBBXZWOROZ-OJNIYTAOSA-L
MW385.31 g/mol
LogP-4.80
Rot. Bonds4

About disodium;[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] phosphate

disodium;[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] phosphate (PubChem CID 155724665) has the molecular formula C16H22NNa2O5P and a molecular weight of 385.31 g/mol. Its IUPAC name is disodium;[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] phosphate.

Molecular Properties

Compound Namedisodium;[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] phosphate
PubChem CID155724665
Molecular FormulaC16H22NNa2O5P
Molecular Weight385.31 g/mol
Exact Mass385.10
IUPAC Namedisodium;[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] phosphate
SMILESCCCN1CCC[C@@H]2Cc3c(ccc(O)c3OP(=O)([O-])[O-])C[C@H]21.[Na+].[Na+]
InChIInChI=1S/C16H24NO5P.2Na/c1-2-7-17-8-3-4-12-9-13-11(10-14(12)17)5-6-15(18)16(13)22-23(19,20)21;;/h5-6,12,14,18H,2-4,7-10H2,1H3,(H2,19,20,21);;/q;2*+1/p-2/t12-,14-;;/m1../s1
InChIKeyJFXXNBBXZWOROZ-OJNIYTAOSA-L
XLogP-4.80
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.31
LogP ≤ 5-4.80
H-Bond Donors ≤ 51
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 disodium;[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] phosphate?
The IUPAC name of disodium;[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] phosphate (CID 155724665) is disodium;[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] phosphate.
What is the SMILES notation for disodium;[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] phosphate?
The canonical SMILES for disodium;[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] phosphate is CCCN1CCC[C@@H]2Cc3c(ccc(O)c3OP(=O)([O-])[O-])C[C@H]21.[Na+].[Na+].
What is the InChIKey of disodium;[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] phosphate?
The InChIKey is JFXXNBBXZWOROZ-OJNIYTAOSA-L. The full InChI is InChI=1S/C16H24NO5P.2Na/c1-2-7-17-8-3-4-12-9-13-11(10-14(12)17)5-6-15(18)16(13)22-23(19,20)21;;/h5-6,12,14,18H,2-4,7-10H2,1H3,(H2,19,20,21);;/q;2*+1/p-2/t12-,14-;;/m1../s1.
What are the key properties of disodium;[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] phosphate?
disodium;[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] phosphate has a molecular weight of 385.31 g/mol, XLogP of -4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] phosphate is sourced from PubChem (CID 155724665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).