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

C27H33N3O2P+ — CID 90424568

IUPAC[4-[2-[[2-(methylamino)acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium
SMILESCNCC(=O)NCCNC(=O)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H32N3O2P/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)/p+1
InChIKeyDBAWJPUQMOSDSK-UHFFFAOYSA-O
MW462.55 g/mol
LogP2.21
Rot. Bonds12

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

[4-[2-[[2-(methylamino)acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium (PubChem CID 90424568) has the molecular formula C27H33N3O2P+ and a molecular weight of 462.55 g/mol. Its IUPAC name is [4-[2-[[2-(methylamino)acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium.

Molecular Properties

Compound Name[4-[2-[[2-(methylamino)acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium
PubChem CID90424568
Molecular FormulaC27H33N3O2P+
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name[4-[2-[[2-(methylamino)acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium
SMILESCNCC(=O)NCCNC(=O)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H32N3O2P/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)/p+1
InChIKeyDBAWJPUQMOSDSK-UHFFFAOYSA-O
XLogP2.21
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.21
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'}

Analyze [4-[2-[[2-(methylamino)acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[2-(methylamino)acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium?
The IUPAC name of [4-[2-[[2-(methylamino)acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium (CID 90424568) is [4-[2-[[2-(methylamino)acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium.
What is the SMILES notation for [4-[2-[[2-(methylamino)acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium?
The canonical SMILES for [4-[2-[[2-(methylamino)acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium is CNCC(=O)NCCNC(=O)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [4-[2-[[2-(methylamino)acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium?
The InChIKey is DBAWJPUQMOSDSK-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H32N3O2P/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)/p+1.
What are the key properties of [4-[2-[[2-(methylamino)acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium?
[4-[2-[[2-(methylamino)acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium has a molecular weight of 462.55 g/mol, XLogP of 2.21, 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 is sourced from PubChem (CID 90424568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).