3-[[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]oxane-4-carbonyl]amino]propyl-triphenylphosphanium bromide

C34H44BrN2O4P — CID 89463008

IUPAC3-[[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]oxane-4-carbonyl]amino]propyl-triphenylphosphanium bromide
SMILESCN(CC1(C(=O)NCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCOCC1)C(=O)OC(C)(C)C.[Br-]
InChIInChI=1S/C34H43N2O4P.BrH/c1-33(2,3)40-32(38)36(4)27-34(21-24-39-25-22-34)31(37)35-23-14-26-41(28-15-8-5-9-16-28,29-17-10-6-11-18-29)30-19-12-7-13-20-30;/h5-13,15-20H,14,21-27H2,1-4H3;1H
InChIKeyHPGKSLJIQAXSKB-UHFFFAOYSA-N
MW655.61 g/mol
LogP2.15
Rot. Bonds10

About 3-[[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]oxane-4-carbonyl]amino]propyl-triphenylphosphanium bromide

3-[[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]oxane-4-carbonyl]amino]propyl-triphenylphosphanium bromide (PubChem CID 89463008) has the molecular formula C34H44BrN2O4P and a molecular weight of 655.61 g/mol. Its IUPAC name is 3-[[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]oxane-4-carbonyl]amino]propyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name3-[[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]oxane-4-carbonyl]amino]propyl-triphenylphosphanium bromide
PubChem CID89463008
Molecular FormulaC34H44BrN2O4P
Molecular Weight655.61 g/mol
Exact Mass654.22
IUPAC Name3-[[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]oxane-4-carbonyl]amino]propyl-triphenylphosphanium bromide
SMILESCN(CC1(C(=O)NCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCOCC1)C(=O)OC(C)(C)C.[Br-]
InChIInChI=1S/C34H43N2O4P.BrH/c1-33(2,3)40-32(38)36(4)27-34(21-24-39-25-22-34)31(37)35-23-14-26-41(28-15-8-5-9-16-28,29-17-10-6-11-18-29)30-19-12-7-13-20-30;/h5-13,15-20H,14,21-27H2,1-4H3;1H
InChIKeyHPGKSLJIQAXSKB-UHFFFAOYSA-N
XLogP2.15
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.61
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]oxane-4-carbonyl]amino]propyl-triphenylphosphanium bromide?
The IUPAC name of 3-[[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]oxane-4-carbonyl]amino]propyl-triphenylphosphanium bromide (CID 89463008) is 3-[[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]oxane-4-carbonyl]amino]propyl-triphenylphosphanium bromide.
What is the SMILES notation for 3-[[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]oxane-4-carbonyl]amino]propyl-triphenylphosphanium bromide?
The canonical SMILES for 3-[[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]oxane-4-carbonyl]amino]propyl-triphenylphosphanium bromide is CN(CC1(C(=O)NCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCOCC1)C(=O)OC(C)(C)C.[Br-].
What is the InChIKey of 3-[[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]oxane-4-carbonyl]amino]propyl-triphenylphosphanium bromide?
The InChIKey is HPGKSLJIQAXSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N2O4P.BrH/c1-33(2,3)40-32(38)36(4)27-34(21-24-39-25-22-34)31(37)35-23-14-26-41(28-15-8-5-9-16-28,29-17-10-6-11-18-29)30-19-12-7-13-20-30;/h5-13,15-20H,14,21-27H2,1-4H3;1H.
What are the key properties of 3-[[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]oxane-4-carbonyl]amino]propyl-triphenylphosphanium bromide?
3-[[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]oxane-4-carbonyl]amino]propyl-triphenylphosphanium bromide has a molecular weight of 655.61 g/mol, XLogP of 2.15, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]oxane-4-carbonyl]amino]propyl-triphenylphosphanium bromide is sourced from PubChem (CID 89463008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).