(E,1R)-N-diphenylphosphoryl-3-methyl-1-phenylhept-2-en-1-amine

C26H30NOP — CID 5461338

IUPAC(E,1R)-N-diphenylphosphoryl-3-methyl-1-phenylhept-2-en-1-amine
SMILESCCCC/C(C)=C/[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H30NOP/c1-3-4-14-22(2)21-26(23-15-8-5-9-16-23)27-29(28,24-17-10-6-11-18-24)25-19-12-7-13-20-25/h5-13,15-21,26H,3-4,14H2,1-2H3,(H,27,28)/b22-21+/t26-/m1/s1
InChIKeyODYSAWYGZWJOPM-VYNOCKSYSA-N
MW403.51 g/mol
LogP6.38
Rot. Bonds9

About (E,1R)-N-diphenylphosphoryl-3-methyl-1-phenylhept-2-en-1-amine

(E,1R)-N-diphenylphosphoryl-3-methyl-1-phenylhept-2-en-1-amine (PubChem CID 5461338) has the molecular formula C26H30NOP and a molecular weight of 403.51 g/mol. Its IUPAC name is (E,1R)-N-diphenylphosphoryl-3-methyl-1-phenylhept-2-en-1-amine.

Molecular Properties

Compound Name(E,1R)-N-diphenylphosphoryl-3-methyl-1-phenylhept-2-en-1-amine
PubChem CID5461338
Molecular FormulaC26H30NOP
Molecular Weight403.51 g/mol
Exact Mass403.21
IUPAC Name(E,1R)-N-diphenylphosphoryl-3-methyl-1-phenylhept-2-en-1-amine
SMILESCCCC/C(C)=C/[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H30NOP/c1-3-4-14-22(2)21-26(23-15-8-5-9-16-23)27-29(28,24-17-10-6-11-18-24)25-19-12-7-13-20-25/h5-13,15-21,26H,3-4,14H2,1-2H3,(H,27,28)/b22-21+/t26-/m1/s1
InChIKeyODYSAWYGZWJOPM-VYNOCKSYSA-N
XLogP6.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 (E,1R)-N-diphenylphosphoryl-3-methyl-1-phenylhept-2-en-1-amine?
The IUPAC name of (E,1R)-N-diphenylphosphoryl-3-methyl-1-phenylhept-2-en-1-amine (CID 5461338) is (E,1R)-N-diphenylphosphoryl-3-methyl-1-phenylhept-2-en-1-amine.
What is the SMILES notation for (E,1R)-N-diphenylphosphoryl-3-methyl-1-phenylhept-2-en-1-amine?
The canonical SMILES for (E,1R)-N-diphenylphosphoryl-3-methyl-1-phenylhept-2-en-1-amine is CCCC/C(C)=C/[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of (E,1R)-N-diphenylphosphoryl-3-methyl-1-phenylhept-2-en-1-amine?
The InChIKey is ODYSAWYGZWJOPM-VYNOCKSYSA-N. The full InChI is InChI=1S/C26H30NOP/c1-3-4-14-22(2)21-26(23-15-8-5-9-16-23)27-29(28,24-17-10-6-11-18-24)25-19-12-7-13-20-25/h5-13,15-21,26H,3-4,14H2,1-2H3,(H,27,28)/b22-21+/t26-/m1/s1.
What are the key properties of (E,1R)-N-diphenylphosphoryl-3-methyl-1-phenylhept-2-en-1-amine?
(E,1R)-N-diphenylphosphoryl-3-methyl-1-phenylhept-2-en-1-amine has a molecular weight of 403.51 g/mol, XLogP of 6.38, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1R)-N-diphenylphosphoryl-3-methyl-1-phenylhept-2-en-1-amine is sourced from PubChem (CID 5461338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).