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

C38H40N2OP+ — CID 118685630

IUPAC2-[acetyl-[2-(dibenzylamino)ethyl]amino]ethyl-triphenylphosphanium
SMILESCC(=O)N(CCN(Cc1ccccc1)Cc1ccccc1)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H40N2OP/c1-33(41)40(28-27-39(31-34-17-7-2-8-18-34)32-35-19-9-3-10-20-35)29-30-42(36-21-11-4-12-22-36,37-23-13-5-14-24-37)38-25-15-6-16-26-38/h2-26H,27-32H2,1H3/q+1
InChIKeyHVLBWOHFCGVNBI-UHFFFAOYSA-N
MW571.73 g/mol
LogP6.53
Rot. Bonds13

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

2-[acetyl-[2-(dibenzylamino)ethyl]amino]ethyl-triphenylphosphanium (PubChem CID 118685630) has the molecular formula C38H40N2OP+ and a molecular weight of 571.73 g/mol. Its IUPAC name is 2-[acetyl-[2-(dibenzylamino)ethyl]amino]ethyl-triphenylphosphanium.

Molecular Properties

Compound Name2-[acetyl-[2-(dibenzylamino)ethyl]amino]ethyl-triphenylphosphanium
PubChem CID118685630
Molecular FormulaC38H40N2OP+
Molecular Weight571.73 g/mol
Exact Mass571.29
IUPAC Name2-[acetyl-[2-(dibenzylamino)ethyl]amino]ethyl-triphenylphosphanium
SMILESCC(=O)N(CCN(Cc1ccccc1)Cc1ccccc1)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H40N2OP/c1-33(41)40(28-27-39(31-34-17-7-2-8-18-34)32-35-19-9-3-10-20-35)29-30-42(36-21-11-4-12-22-36,37-23-13-5-14-24-37)38-25-15-6-16-26-38/h2-26H,27-32H2,1H3/q+1
InChIKeyHVLBWOHFCGVNBI-UHFFFAOYSA-N
XLogP6.53
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.73
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(2-[benzyl(methyl)amino]ethyl-triphenylphosphanium) diacetate
CID 173362409
N-[2-[acetyl(benzyl)amino]ethyl]-N-benzylacetamide
CID 562449
bis(2-(dimethylamino)ethyl-triphenylphosphanium) diacetate
CID 173362420
N-benzyl-N-(1-hydroxyethyl)acetamide
CID 54542101
4-[acetyl(benzyl)amino]butanoic acid
CID 92930357
azane;3-(dibenzylamino)propanoic acid
CID 162310692
2-(N-methylanilino)ethyl-triphenylphosphanium
CID 71322750
N-benzyl-N-[3-phenyl-3-(4-propan-2-yloxyphenyl)propyl]acetamide
CID 4610480
4-(dibenzylamino)-2-ethoxybutanoic acid
CID 130158595
lithium N,N-dibenzylcarbamoselenoate
CID 102135348
3-[acetyl-[2-(dimethylamino)ethyl]amino]-N-benzyl-N-phenylpropanamide
CID 113117602
3-[acetyl(propyl)amino]-N-benzyl-N-propan-2-ylpropanamide
CID 113114991

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[2-(dibenzylamino)ethyl]amino]ethyl-triphenylphosphanium?
The IUPAC name of 2-[acetyl-[2-(dibenzylamino)ethyl]amino]ethyl-triphenylphosphanium (CID 118685630) is 2-[acetyl-[2-(dibenzylamino)ethyl]amino]ethyl-triphenylphosphanium.
What is the SMILES notation for 2-[acetyl-[2-(dibenzylamino)ethyl]amino]ethyl-triphenylphosphanium?
The canonical SMILES for 2-[acetyl-[2-(dibenzylamino)ethyl]amino]ethyl-triphenylphosphanium is CC(=O)N(CCN(Cc1ccccc1)Cc1ccccc1)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[acetyl-[2-(dibenzylamino)ethyl]amino]ethyl-triphenylphosphanium?
The InChIKey is HVLBWOHFCGVNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2OP/c1-33(41)40(28-27-39(31-34-17-7-2-8-18-34)32-35-19-9-3-10-20-35)29-30-42(36-21-11-4-12-22-36,37-23-13-5-14-24-37)38-25-15-6-16-26-38/h2-26H,27-32H2,1H3/q+1.
What are the key properties of 2-[acetyl-[2-(dibenzylamino)ethyl]amino]ethyl-triphenylphosphanium?
2-[acetyl-[2-(dibenzylamino)ethyl]amino]ethyl-triphenylphosphanium has a molecular weight of 571.73 g/mol, XLogP of 6.53, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[2-(dibenzylamino)ethyl]amino]ethyl-triphenylphosphanium is sourced from PubChem (CID 118685630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).