4-[(3,5-dimethylbenzoyl)-[(3,5-dimethylphenyl)methyl]amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium

C35H49N2O+ — CID 59780756

IUPAC4-[(3,5-dimethylbenzoyl)-[(3,5-dimethylphenyl)methyl]amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium
SMILESCC[N+](CC)(CCCCN(Cc1cc(C)cc(C)c1)C(=O)c1cc(C)cc(C)c1)Cc1cc(C)cc(C)c1
InChIInChI=1S/C35H49N2O/c1-9-37(10-2,25-33-20-28(5)16-29(6)21-33)14-12-11-13-36(24-32-18-26(3)15-27(4)19-32)35(38)34-22-30(7)17-31(8)23-34/h15-23H,9-14,24-25H2,1-8H3/q+1
InChIKeyPDZADCIYDBFCPK-UHFFFAOYSA-N
MW513.79 g/mol
LogP8.02
Rot. Bonds12

About 4-[(3,5-dimethylbenzoyl)-[(3,5-dimethylphenyl)methyl]amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium

4-[(3,5-dimethylbenzoyl)-[(3,5-dimethylphenyl)methyl]amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium (PubChem CID 59780756) has the molecular formula C35H49N2O+ and a molecular weight of 513.79 g/mol. Its IUPAC name is 4-[(3,5-dimethylbenzoyl)-[(3,5-dimethylphenyl)methyl]amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium.

Molecular Properties

Compound Name4-[(3,5-dimethylbenzoyl)-[(3,5-dimethylphenyl)methyl]amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium
PubChem CID59780756
Molecular FormulaC35H49N2O+
Molecular Weight513.79 g/mol
Exact Mass513.38
IUPAC Name4-[(3,5-dimethylbenzoyl)-[(3,5-dimethylphenyl)methyl]amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium
SMILESCC[N+](CC)(CCCCN(Cc1cc(C)cc(C)c1)C(=O)c1cc(C)cc(C)c1)Cc1cc(C)cc(C)c1
InChIInChI=1S/C35H49N2O/c1-9-37(10-2,25-33-20-28(5)16-29(6)21-33)14-12-11-13-36(24-32-18-26(3)15-27(4)19-32)35(38)34-22-30(7)17-31(8)23-34/h15-23H,9-14,24-25H2,1-8H3/q+1
InChIKeyPDZADCIYDBFCPK-UHFFFAOYSA-N
XLogP8.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.79
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylbenzoyl)-[(3,5-dimethylphenyl)methyl]amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium?
The IUPAC name of 4-[(3,5-dimethylbenzoyl)-[(3,5-dimethylphenyl)methyl]amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium (CID 59780756) is 4-[(3,5-dimethylbenzoyl)-[(3,5-dimethylphenyl)methyl]amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium.
What is the SMILES notation for 4-[(3,5-dimethylbenzoyl)-[(3,5-dimethylphenyl)methyl]amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium?
The canonical SMILES for 4-[(3,5-dimethylbenzoyl)-[(3,5-dimethylphenyl)methyl]amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium is CC[N+](CC)(CCCCN(Cc1cc(C)cc(C)c1)C(=O)c1cc(C)cc(C)c1)Cc1cc(C)cc(C)c1.
What is the InChIKey of 4-[(3,5-dimethylbenzoyl)-[(3,5-dimethylphenyl)methyl]amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium?
The InChIKey is PDZADCIYDBFCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N2O/c1-9-37(10-2,25-33-20-28(5)16-29(6)21-33)14-12-11-13-36(24-32-18-26(3)15-27(4)19-32)35(38)34-22-30(7)17-31(8)23-34/h15-23H,9-14,24-25H2,1-8H3/q+1.
What are the key properties of 4-[(3,5-dimethylbenzoyl)-[(3,5-dimethylphenyl)methyl]amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium?
4-[(3,5-dimethylbenzoyl)-[(3,5-dimethylphenyl)methyl]amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium has a molecular weight of 513.79 g/mol, XLogP of 8.02, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylbenzoyl)-[(3,5-dimethylphenyl)methyl]amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium is sourced from PubChem (CID 59780756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).