4-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]butyl-triphenylphosphanium bromide

C26H32BrN2OP — CID 89463067

IUPAC4-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]butyl-triphenylphosphanium bromide
SMILESCNC(=O)[C@H](C)NCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C26H31N2OP.BrH/c1-22(26(29)27-2)28-20-12-13-21-30(23-14-6-3-7-15-23,24-16-8-4-9-17-24)25-18-10-5-11-19-25;/h3-11,14-19,22,28H,12-13,20-21H2,1-2H3;1H/t22-;/m0./s1
InChIKeyHIJBQJZQDZWTCA-FTBISJDPSA-N
MW499.43 g/mol
LogP0.49
Rot. Bonds10

About 4-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]butyl-triphenylphosphanium bromide

4-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]butyl-triphenylphosphanium bromide (PubChem CID 89463067) has the molecular formula C26H32BrN2OP and a molecular weight of 499.43 g/mol. Its IUPAC name is 4-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]butyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name4-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]butyl-triphenylphosphanium bromide
PubChem CID89463067
Molecular FormulaC26H32BrN2OP
Molecular Weight499.43 g/mol
Exact Mass498.14
IUPAC Name4-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]butyl-triphenylphosphanium bromide
SMILESCNC(=O)[C@H](C)NCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C26H31N2OP.BrH/c1-22(26(29)27-2)28-20-12-13-21-30(23-14-6-3-7-15-23,24-16-8-4-9-17-24)25-18-10-5-11-19-25;/h3-11,14-19,22,28H,12-13,20-21H2,1-2H3;1H/t22-;/m0./s1
InChIKeyHIJBQJZQDZWTCA-FTBISJDPSA-N
XLogP0.49
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.43
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 4-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]butyl-triphenylphosphanium bromide?
The IUPAC name of 4-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]butyl-triphenylphosphanium bromide (CID 89463067) is 4-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]butyl-triphenylphosphanium bromide.
What is the SMILES notation for 4-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]butyl-triphenylphosphanium bromide?
The canonical SMILES for 4-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]butyl-triphenylphosphanium bromide is CNC(=O)[C@H](C)NCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of 4-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]butyl-triphenylphosphanium bromide?
The InChIKey is HIJBQJZQDZWTCA-FTBISJDPSA-N. The full InChI is InChI=1S/C26H31N2OP.BrH/c1-22(26(29)27-2)28-20-12-13-21-30(23-14-6-3-7-15-23,24-16-8-4-9-17-24)25-18-10-5-11-19-25;/h3-11,14-19,22,28H,12-13,20-21H2,1-2H3;1H/t22-;/m0./s1.
What are the key properties of 4-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]butyl-triphenylphosphanium bromide?
4-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]butyl-triphenylphosphanium bromide has a molecular weight of 499.43 g/mol, XLogP of 0.49, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]butyl-triphenylphosphanium bromide is sourced from PubChem (CID 89463067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).