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

C28H35N3O2P+ — CID 118685633

IUPAC2-[acetyl-[2-[methyl-[2-(methylamino)acetyl]amino]ethyl]amino]ethyl-triphenylphosphanium
SMILESCNCC(=O)N(C)CCN(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)=O
InChIInChI=1S/C28H35N3O2P/c1-24(32)31(20-19-30(3)28(33)23-29-2)21-22-34(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-18,29H,19-23H2,1-3H3/q+1
InChIKeyXBEAKFCMXFFODG-UHFFFAOYSA-N
MW476.58 g/mol
LogP2.51
Rot. Bonds11

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

2-[acetyl-[2-[methyl-[2-(methylamino)acetyl]amino]ethyl]amino]ethyl-triphenylphosphanium (PubChem CID 118685633) has the molecular formula C28H35N3O2P+ and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-[acetyl-[2-[methyl-[2-(methylamino)acetyl]amino]ethyl]amino]ethyl-triphenylphosphanium.

Molecular Properties

Compound Name2-[acetyl-[2-[methyl-[2-(methylamino)acetyl]amino]ethyl]amino]ethyl-triphenylphosphanium
PubChem CID118685633
Molecular FormulaC28H35N3O2P+
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC Name2-[acetyl-[2-[methyl-[2-(methylamino)acetyl]amino]ethyl]amino]ethyl-triphenylphosphanium
SMILESCNCC(=O)N(C)CCN(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)=O
InChIInChI=1S/C28H35N3O2P/c1-24(32)31(20-19-30(3)28(33)23-29-2)21-22-34(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-18,29H,19-23H2,1-3H3/q+1
InChIKeyXBEAKFCMXFFODG-UHFFFAOYSA-N
XLogP2.51
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 52.51
H-Bond Donors ≤ 51
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-[methyl-[2-(methylamino)acetyl]amino]ethyl]amino]ethyl-triphenylphosphanium?
The IUPAC name of 2-[acetyl-[2-[methyl-[2-(methylamino)acetyl]amino]ethyl]amino]ethyl-triphenylphosphanium (CID 118685633) is 2-[acetyl-[2-[methyl-[2-(methylamino)acetyl]amino]ethyl]amino]ethyl-triphenylphosphanium.
What is the SMILES notation for 2-[acetyl-[2-[methyl-[2-(methylamino)acetyl]amino]ethyl]amino]ethyl-triphenylphosphanium?
The canonical SMILES for 2-[acetyl-[2-[methyl-[2-(methylamino)acetyl]amino]ethyl]amino]ethyl-triphenylphosphanium is CNCC(=O)N(C)CCN(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)=O.
What is the InChIKey of 2-[acetyl-[2-[methyl-[2-(methylamino)acetyl]amino]ethyl]amino]ethyl-triphenylphosphanium?
The InChIKey is XBEAKFCMXFFODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2P/c1-24(32)31(20-19-30(3)28(33)23-29-2)21-22-34(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-18,29H,19-23H2,1-3H3/q+1.
What are the key properties of 2-[acetyl-[2-[methyl-[2-(methylamino)acetyl]amino]ethyl]amino]ethyl-triphenylphosphanium?
2-[acetyl-[2-[methyl-[2-(methylamino)acetyl]amino]ethyl]amino]ethyl-triphenylphosphanium has a molecular weight of 476.58 g/mol, XLogP of 2.51, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[2-[methyl-[2-(methylamino)acetyl]amino]ethyl]amino]ethyl-triphenylphosphanium is sourced from PubChem (CID 118685633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).