[4-[2-[[2-(methylamino)acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium chloride

C27H33ClN3O2P — CID 90424567

IUPAC[4-[2-[[2-(methylamino)acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium chloride
SMILESCNCC(=O)NCCNC(=O)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C27H32N3O2P.ClH/c1-28-22-27(32)30-20-19-29-26(31)18-11-21-33(23-12-5-2-6-13-23,24-14-7-3-8-15-24)25-16-9-4-10-17-25;/h2-10,12-17,28H,11,18-22H2,1H3,(H-,29,30,31,32);1H
InChIKeyHWAYHIVCAGCSFT-UHFFFAOYSA-N
MW498.01 g/mol
LogP-0.78
Rot. Bonds12

About [4-[2-[[2-(methylamino)acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium chloride

[4-[2-[[2-(methylamino)acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium chloride (PubChem CID 90424567) has the molecular formula C27H33ClN3O2P and a molecular weight of 498.01 g/mol. Its IUPAC name is [4-[2-[[2-(methylamino)acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium chloride.

Molecular Properties

Compound Name[4-[2-[[2-(methylamino)acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium chloride
PubChem CID90424567
Molecular FormulaC27H33ClN3O2P
Molecular Weight498.01 g/mol
Exact Mass497.20
IUPAC Name[4-[2-[[2-(methylamino)acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium chloride
SMILESCNCC(=O)NCCNC(=O)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C27H32N3O2P.ClH/c1-28-22-27(32)30-20-19-29-26(31)18-11-21-33(23-12-5-2-6-13-23,24-14-7-3-8-15-24)25-16-9-4-10-17-25;/h2-10,12-17,28H,11,18-22H2,1H3,(H-,29,30,31,32);1H
InChIKeyHWAYHIVCAGCSFT-UHFFFAOYSA-N
XLogP-0.78
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.01
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[2-[[2-(methylamino)acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium chloride?
The IUPAC name of [4-[2-[[2-(methylamino)acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium chloride (CID 90424567) is [4-[2-[[2-(methylamino)acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium chloride.
What is the SMILES notation for [4-[2-[[2-(methylamino)acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium chloride?
The canonical SMILES for [4-[2-[[2-(methylamino)acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium chloride is CNCC(=O)NCCNC(=O)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-].
What is the InChIKey of [4-[2-[[2-(methylamino)acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium chloride?
The InChIKey is HWAYHIVCAGCSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N3O2P.ClH/c1-28-22-27(32)30-20-19-29-26(31)18-11-21-33(23-12-5-2-6-13-23,24-14-7-3-8-15-24)25-16-9-4-10-17-25;/h2-10,12-17,28H,11,18-22H2,1H3,(H-,29,30,31,32);1H.
What are the key properties of [4-[2-[[2-(methylamino)acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium chloride?
[4-[2-[[2-(methylamino)acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium chloride has a molecular weight of 498.01 g/mol, XLogP of -0.78, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[2-(methylamino)acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium chloride is sourced from PubChem (CID 90424567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).