3-(dimethylamino)propyl-triphenylphosphanium bromide

C23H27BrNP — CID 15982517

IUPAC3-(dimethylamino)propyl-triphenylphosphanium bromide
SMILESCN(C)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C23H27NP.BrH/c1-24(2)19-12-20-25(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23;/h3-11,13-18H,12,19-20H2,1-2H3;1H/q+1;/p-1
InChIKeySSWPSKSQQSJKKF-UHFFFAOYSA-M
MW428.35 g/mol
LogP0.94
Rot. Bonds7

About 3-(dimethylamino)propyl-triphenylphosphanium bromide

3-(dimethylamino)propyl-triphenylphosphanium bromide (PubChem CID 15982517) has the molecular formula C23H27BrNP and a molecular weight of 428.35 g/mol. Its IUPAC name is 3-(dimethylamino)propyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name3-(dimethylamino)propyl-triphenylphosphanium bromide
PubChem CID15982517
Molecular FormulaC23H27BrNP
Molecular Weight428.35 g/mol
Exact Mass427.11
IUPAC Name3-(dimethylamino)propyl-triphenylphosphanium bromide
SMILESCN(C)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C23H27NP.BrH/c1-24(2)19-12-20-25(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23;/h3-11,13-18H,12,19-20H2,1-2H3;1H/q+1;/p-1
InChIKeySSWPSKSQQSJKKF-UHFFFAOYSA-M
XLogP0.94
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.35
LogP ≤ 50.94
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 3-(dimethylamino)propyl-triphenylphosphanium bromide?
The IUPAC name of 3-(dimethylamino)propyl-triphenylphosphanium bromide (CID 15982517) is 3-(dimethylamino)propyl-triphenylphosphanium bromide.
What is the SMILES notation for 3-(dimethylamino)propyl-triphenylphosphanium bromide?
The canonical SMILES for 3-(dimethylamino)propyl-triphenylphosphanium bromide is CN(C)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of 3-(dimethylamino)propyl-triphenylphosphanium bromide?
The InChIKey is SSWPSKSQQSJKKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H27NP.BrH/c1-24(2)19-12-20-25(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23;/h3-11,13-18H,12,19-20H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-(dimethylamino)propyl-triphenylphosphanium bromide?
3-(dimethylamino)propyl-triphenylphosphanium bromide has a molecular weight of 428.35 g/mol, XLogP of 0.94, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl-triphenylphosphanium bromide is sourced from PubChem (CID 15982517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).