[1-ethoxy-2-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-3-yl]-triphenylphosphanium

C30H36N2O4P+ — CID 54570131

IUPAC[1-ethoxy-2-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-3-yl]-triphenylphosphanium
SMILES[H]/N=C(\C(=O)OCC)C(CCNC(=O)OC(C)(C)C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H35N2O4P/c1-5-35-28(33)27(31)26(21-22-32-29(34)36-30(2,3)4)37(23-15-9-6-10-16-23,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-20,26,31H,5,21-22H2,1-4H3/p+1/b31-27-
InChIKeyKMMQNTQXDVISCH-QVTSOHHYSA-O
MW519.60 g/mol
LogP4.85
Rot. Bonds10

About [1-ethoxy-2-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-3-yl]-triphenylphosphanium

[1-ethoxy-2-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-3-yl]-triphenylphosphanium (PubChem CID 54570131) has the molecular formula C30H36N2O4P+ and a molecular weight of 519.60 g/mol. Its IUPAC name is [1-ethoxy-2-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-3-yl]-triphenylphosphanium.

Molecular Properties

Compound Name[1-ethoxy-2-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-3-yl]-triphenylphosphanium
PubChem CID54570131
Molecular FormulaC30H36N2O4P+
Molecular Weight519.60 g/mol
Exact Mass519.24
IUPAC Name[1-ethoxy-2-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-3-yl]-triphenylphosphanium
SMILES[H]/N=C(\C(=O)OCC)C(CCNC(=O)OC(C)(C)C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H35N2O4P/c1-5-35-28(33)27(31)26(21-22-32-29(34)36-30(2,3)4)37(23-15-9-6-10-16-23,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-20,26,31H,5,21-22H2,1-4H3/p+1/b31-27-
InChIKeyKMMQNTQXDVISCH-QVTSOHHYSA-O
XLogP4.85
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-ethoxy-2-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-3-yl]-triphenylphosphanium?
The IUPAC name of [1-ethoxy-2-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-3-yl]-triphenylphosphanium (CID 54570131) is [1-ethoxy-2-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-3-yl]-triphenylphosphanium.
What is the SMILES notation for [1-ethoxy-2-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-3-yl]-triphenylphosphanium?
The canonical SMILES for [1-ethoxy-2-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-3-yl]-triphenylphosphanium is [H]/N=C(\C(=O)OCC)C(CCNC(=O)OC(C)(C)C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [1-ethoxy-2-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-3-yl]-triphenylphosphanium?
The InChIKey is KMMQNTQXDVISCH-QVTSOHHYSA-O. The full InChI is InChI=1S/C30H35N2O4P/c1-5-35-28(33)27(31)26(21-22-32-29(34)36-30(2,3)4)37(23-15-9-6-10-16-23,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-20,26,31H,5,21-22H2,1-4H3/p+1/b31-27-.
What are the key properties of [1-ethoxy-2-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-3-yl]-triphenylphosphanium?
[1-ethoxy-2-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-3-yl]-triphenylphosphanium has a molecular weight of 519.60 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethoxy-2-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-3-yl]-triphenylphosphanium is sourced from PubChem (CID 54570131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).