[4-[di(propan-2-yl)carbamoyl]phenyl]methyl-triphenylphosphanium bromide

C32H35BrNOP — CID 10393031

IUPAC[4-[di(propan-2-yl)carbamoyl]phenyl]methyl-triphenylphosphanium bromide
SMILESCC(C)N(C(=O)c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)C(C)C.[Br-]
InChIInChI=1S/C32H35NOP.BrH/c1-25(2)33(26(3)4)32(34)28-22-20-27(21-23-28)24-35(29-14-8-5-9-15-29,30-16-10-6-11-17-30)31-18-12-7-13-19-31;/h5-23,25-26H,24H2,1-4H3;1H/q+1;/p-1
InChIKeyHITHXELQGWJYOT-UHFFFAOYSA-M
MW560.52 g/mol
LogP3.44
Rot. Bonds8

About [4-[di(propan-2-yl)carbamoyl]phenyl]methyl-triphenylphosphanium bromide

[4-[di(propan-2-yl)carbamoyl]phenyl]methyl-triphenylphosphanium bromide (PubChem CID 10393031) has the molecular formula C32H35BrNOP and a molecular weight of 560.52 g/mol. Its IUPAC name is [4-[di(propan-2-yl)carbamoyl]phenyl]methyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name[4-[di(propan-2-yl)carbamoyl]phenyl]methyl-triphenylphosphanium bromide
PubChem CID10393031
Molecular FormulaC32H35BrNOP
Molecular Weight560.52 g/mol
Exact Mass559.16
IUPAC Name[4-[di(propan-2-yl)carbamoyl]phenyl]methyl-triphenylphosphanium bromide
SMILESCC(C)N(C(=O)c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)C(C)C.[Br-]
InChIInChI=1S/C32H35NOP.BrH/c1-25(2)33(26(3)4)32(34)28-22-20-27(21-23-28)24-35(29-14-8-5-9-15-29,30-16-10-6-11-17-30)31-18-12-7-13-19-31;/h5-23,25-26H,24H2,1-4H3;1H/q+1;/p-1
InChIKeyHITHXELQGWJYOT-UHFFFAOYSA-M
XLogP3.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.52
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[di(propan-2-yl)carbamoyl]phenyl]methyl-triphenylphosphanium bromide?
The IUPAC name of [4-[di(propan-2-yl)carbamoyl]phenyl]methyl-triphenylphosphanium bromide (CID 10393031) is [4-[di(propan-2-yl)carbamoyl]phenyl]methyl-triphenylphosphanium bromide.
What is the SMILES notation for [4-[di(propan-2-yl)carbamoyl]phenyl]methyl-triphenylphosphanium bromide?
The canonical SMILES for [4-[di(propan-2-yl)carbamoyl]phenyl]methyl-triphenylphosphanium bromide is CC(C)N(C(=O)c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)C(C)C.[Br-].
What is the InChIKey of [4-[di(propan-2-yl)carbamoyl]phenyl]methyl-triphenylphosphanium bromide?
The InChIKey is HITHXELQGWJYOT-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H35NOP.BrH/c1-25(2)33(26(3)4)32(34)28-22-20-27(21-23-28)24-35(29-14-8-5-9-15-29,30-16-10-6-11-17-30)31-18-12-7-13-19-31;/h5-23,25-26H,24H2,1-4H3;1H/q+1;/p-1.
What are the key properties of [4-[di(propan-2-yl)carbamoyl]phenyl]methyl-triphenylphosphanium bromide?
[4-[di(propan-2-yl)carbamoyl]phenyl]methyl-triphenylphosphanium bromide has a molecular weight of 560.52 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[di(propan-2-yl)carbamoyl]phenyl]methyl-triphenylphosphanium bromide is sourced from PubChem (CID 10393031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).