2-[acetyl-[2-[[2-(methylamino)acetyl]amino]ethyl]amino]ethyl-triphenylphosphanium

C27H33N3O2P+ — CID 118688310

IUPAC2-[acetyl-[2-[[2-(methylamino)acetyl]amino]ethyl]amino]ethyl-triphenylphosphanium
SMILESCNCC(=O)NCCN(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)=O
InChIInChI=1S/C27H32N3O2P/c1-23(31)30(19-18-29-27(32)22-28-2)20-21-33(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-17,28H,18-22H2,1-2H3/p+1
InChIKeyUTNLKJHDUMFCPW-UHFFFAOYSA-O
MW462.55 g/mol
LogP2.16
Rot. Bonds11

About 2-[acetyl-[2-[[2-(methylamino)acetyl]amino]ethyl]amino]ethyl-triphenylphosphanium

2-[acetyl-[2-[[2-(methylamino)acetyl]amino]ethyl]amino]ethyl-triphenylphosphanium (PubChem CID 118688310) has the molecular formula C27H33N3O2P+ and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-[acetyl-[2-[[2-(methylamino)acetyl]amino]ethyl]amino]ethyl-triphenylphosphanium.

Molecular Properties

Compound Name2-[acetyl-[2-[[2-(methylamino)acetyl]amino]ethyl]amino]ethyl-triphenylphosphanium
PubChem CID118688310
Molecular FormulaC27H33N3O2P+
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name2-[acetyl-[2-[[2-(methylamino)acetyl]amino]ethyl]amino]ethyl-triphenylphosphanium
SMILESCNCC(=O)NCCN(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)=O
InChIInChI=1S/C27H32N3O2P/c1-23(31)30(19-18-29-27(32)22-28-2)20-21-33(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-17,28H,18-22H2,1-2H3/p+1
InChIKeyUTNLKJHDUMFCPW-UHFFFAOYSA-O
XLogP2.16
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[2-[[2-(methylamino)acetyl]amino]ethyl]amino]ethyl-triphenylphosphanium?
The IUPAC name of 2-[acetyl-[2-[[2-(methylamino)acetyl]amino]ethyl]amino]ethyl-triphenylphosphanium (CID 118688310) is 2-[acetyl-[2-[[2-(methylamino)acetyl]amino]ethyl]amino]ethyl-triphenylphosphanium.
What is the SMILES notation for 2-[acetyl-[2-[[2-(methylamino)acetyl]amino]ethyl]amino]ethyl-triphenylphosphanium?
The canonical SMILES for 2-[acetyl-[2-[[2-(methylamino)acetyl]amino]ethyl]amino]ethyl-triphenylphosphanium is CNCC(=O)NCCN(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)=O.
What is the InChIKey of 2-[acetyl-[2-[[2-(methylamino)acetyl]amino]ethyl]amino]ethyl-triphenylphosphanium?
The InChIKey is UTNLKJHDUMFCPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H32N3O2P/c1-23(31)30(19-18-29-27(32)22-28-2)20-21-33(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-17,28H,18-22H2,1-2H3/p+1.
What are the key properties of 2-[acetyl-[2-[[2-(methylamino)acetyl]amino]ethyl]amino]ethyl-triphenylphosphanium?
2-[acetyl-[2-[[2-(methylamino)acetyl]amino]ethyl]amino]ethyl-triphenylphosphanium has a molecular weight of 462.55 g/mol, XLogP of 2.16, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[2-[[2-(methylamino)acetyl]amino]ethyl]amino]ethyl-triphenylphosphanium is sourced from PubChem (CID 118688310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).