sodium methyl-[(E)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoxy]-oxophosphanium

C30H39NNaO5P+2 — CID 11214956

IUPACsodium methyl-[(E)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoxy]-oxophosphanium
SMILESC[P+](=O)OCCC/C=C/CC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@@H]1N1CCOCC1.[Na+]
InChIInChI=1S/C30H39NO5P.Na/c1-37(33)36-19-9-4-2-3-8-12-27-29(22-28(32)30(27)31-17-20-34-21-18-31)35-23-24-13-15-26(16-14-24)25-10-6-5-7-11-25;/h2-3,5-7,10-11,13-16,27,29-30H,4,8-9,12,17-23H2,1H3;/q2*+1/b3-2+;/t27-,29-,30+;/m0./s1
InChIKeyXOBCZMPIBPZZNE-YYHORZGASA-N
MW547.61 g/mol
LogP3.04
Rot. Bonds13

About sodium methyl-[(E)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoxy]-oxophosphanium

sodium methyl-[(E)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoxy]-oxophosphanium (PubChem CID 11214956) has the molecular formula C30H39NNaO5P+2 and a molecular weight of 547.61 g/mol. Its IUPAC name is sodium methyl-[(E)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoxy]-oxophosphanium.

Molecular Properties

Compound Namesodium methyl-[(E)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoxy]-oxophosphanium
PubChem CID11214956
Molecular FormulaC30H39NNaO5P+2
Molecular Weight547.61 g/mol
Exact Mass547.25
IUPAC Namesodium methyl-[(E)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoxy]-oxophosphanium
SMILESC[P+](=O)OCCC/C=C/CC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@@H]1N1CCOCC1.[Na+]
InChIInChI=1S/C30H39NO5P.Na/c1-37(33)36-19-9-4-2-3-8-12-27-29(22-28(32)30(27)31-17-20-34-21-18-31)35-23-24-13-15-26(16-14-24)25-10-6-5-7-11-25;/h2-3,5-7,10-11,13-16,27,29-30H,4,8-9,12,17-23H2,1H3;/q2*+1/b3-2+;/t27-,29-,30+;/m0./s1
InChIKeyXOBCZMPIBPZZNE-YYHORZGASA-N
XLogP3.04
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium methyl-[(E)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoxy]-oxophosphanium?
The IUPAC name of sodium methyl-[(E)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoxy]-oxophosphanium (CID 11214956) is sodium methyl-[(E)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoxy]-oxophosphanium.
What is the SMILES notation for sodium methyl-[(E)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoxy]-oxophosphanium?
The canonical SMILES for sodium methyl-[(E)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoxy]-oxophosphanium is C[P+](=O)OCCC/C=C/CC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@@H]1N1CCOCC1.[Na+].
What is the InChIKey of sodium methyl-[(E)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoxy]-oxophosphanium?
The InChIKey is XOBCZMPIBPZZNE-YYHORZGASA-N. The full InChI is InChI=1S/C30H39NO5P.Na/c1-37(33)36-19-9-4-2-3-8-12-27-29(22-28(32)30(27)31-17-20-34-21-18-31)35-23-24-13-15-26(16-14-24)25-10-6-5-7-11-25;/h2-3,5-7,10-11,13-16,27,29-30H,4,8-9,12,17-23H2,1H3;/q2*+1/b3-2+;/t27-,29-,30+;/m0./s1.
What are the key properties of sodium methyl-[(E)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoxy]-oxophosphanium?
sodium methyl-[(E)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoxy]-oxophosphanium has a molecular weight of 547.61 g/mol, XLogP of 3.04, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium methyl-[(E)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoxy]-oxophosphanium is sourced from PubChem (CID 11214956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).