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

C16H25NO8P2 — CID 155331166

IUPAC[(4aR,10aR)-6-phosphonooxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] dihydrogen phosphate
SMILESCCCN1CCC[C@@H]2Cc3c(ccc(OP(=O)(O)O)c3OP(=O)(O)O)C[C@H]21
InChIInChI=1S/C16H25NO8P2/c1-2-7-17-8-3-4-12-9-13-11(10-14(12)17)5-6-15(24-26(18,19)20)16(13)25-27(21,22)23/h5-6,12,14H,2-4,7-10H2,1H3,(H2,18,19,20)(H2,21,22,23)/t12-,14-/m1/s1
InChIKeyRFIYEROCYIAXGQ-TZMCWYRMSA-N
MW421.32 g/mol
LogP2.22
Rot. Bonds6

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

[(4aR,10aR)-6-phosphonooxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] dihydrogen phosphate (PubChem CID 155331166) has the molecular formula C16H25NO8P2 and a molecular weight of 421.32 g/mol. Its IUPAC name is [(4aR,10aR)-6-phosphonooxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(4aR,10aR)-6-phosphonooxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] dihydrogen phosphate
PubChem CID155331166
Molecular FormulaC16H25NO8P2
Molecular Weight421.32 g/mol
Exact Mass421.11
IUPAC Name[(4aR,10aR)-6-phosphonooxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] dihydrogen phosphate
SMILESCCCN1CCC[C@@H]2Cc3c(ccc(OP(=O)(O)O)c3OP(=O)(O)O)C[C@H]21
InChIInChI=1S/C16H25NO8P2/c1-2-7-17-8-3-4-12-9-13-11(10-14(12)17)5-6-15(24-26(18,19)20)16(13)25-27(21,22)23/h5-6,12,14H,2-4,7-10H2,1H3,(H2,18,19,20)(H2,21,22,23)/t12-,14-/m1/s1
InChIKeyRFIYEROCYIAXGQ-TZMCWYRMSA-N
XLogP2.22
TPSA136.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4aR,10aR)-6-phosphonooxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] dihydrogen phosphate?
The IUPAC name of [(4aR,10aR)-6-phosphonooxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] dihydrogen phosphate (CID 155331166) is [(4aR,10aR)-6-phosphonooxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] dihydrogen phosphate.
What is the SMILES notation for [(4aR,10aR)-6-phosphonooxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] dihydrogen phosphate?
The canonical SMILES for [(4aR,10aR)-6-phosphonooxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] dihydrogen phosphate is CCCN1CCC[C@@H]2Cc3c(ccc(OP(=O)(O)O)c3OP(=O)(O)O)C[C@H]21.
What is the InChIKey of [(4aR,10aR)-6-phosphonooxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] dihydrogen phosphate?
The InChIKey is RFIYEROCYIAXGQ-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H25NO8P2/c1-2-7-17-8-3-4-12-9-13-11(10-14(12)17)5-6-15(24-26(18,19)20)16(13)25-27(21,22)23/h5-6,12,14H,2-4,7-10H2,1H3,(H2,18,19,20)(H2,21,22,23)/t12-,14-/m1/s1.
What are the key properties of [(4aR,10aR)-6-phosphonooxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] dihydrogen phosphate?
[(4aR,10aR)-6-phosphonooxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] dihydrogen phosphate has a molecular weight of 421.32 g/mol, XLogP of 2.22, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,10aR)-6-phosphonooxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] dihydrogen phosphate is sourced from PubChem (CID 155331166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).