2-[(3-aminopropylamino)methyl]-1-benzyl-5-octadecoxypyridin-4-one;trihydrochloride

C34H60Cl3N3O2 — CID 19019391

IUPAC2-[(3-aminopropylamino)methyl]-1-benzyl-5-octadecoxypyridin-4-one;trihydrochloride
SMILESCCCCCCCCCCCCCCCCCCOc1cn(Cc2ccccc2)c(CNCCCN)cc1=O.Cl.Cl.Cl
InChIInChI=1S/C34H57N3O2.3ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26-39-34-30-37(29-31-22-18-17-19-23-31)32(27-33(34)38)28-36-25-21-24-35;;;/h17-19,22-23,27,30,36H,2-16,20-21,24-26,28-29,35H2,1H3;3*1H
InChIKeyPACDBSIHXFSSML-UHFFFAOYSA-N
MW649.23 g/mol
LogP9.24
Rot. Bonds25

About 2-[(3-aminopropylamino)methyl]-1-benzyl-5-octadecoxypyridin-4-one;trihydrochloride

2-[(3-aminopropylamino)methyl]-1-benzyl-5-octadecoxypyridin-4-one;trihydrochloride (PubChem CID 19019391) has the molecular formula C34H60Cl3N3O2 and a molecular weight of 649.23 g/mol. Its IUPAC name is 2-[(3-aminopropylamino)methyl]-1-benzyl-5-octadecoxypyridin-4-one;trihydrochloride.

Molecular Properties

Compound Name2-[(3-aminopropylamino)methyl]-1-benzyl-5-octadecoxypyridin-4-one;trihydrochloride
PubChem CID19019391
Molecular FormulaC34H60Cl3N3O2
Molecular Weight649.23 g/mol
Exact Mass647.38
IUPAC Name2-[(3-aminopropylamino)methyl]-1-benzyl-5-octadecoxypyridin-4-one;trihydrochloride
SMILESCCCCCCCCCCCCCCCCCCOc1cn(Cc2ccccc2)c(CNCCCN)cc1=O.Cl.Cl.Cl
InChIInChI=1S/C34H57N3O2.3ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26-39-34-30-37(29-31-22-18-17-19-23-31)32(27-33(34)38)28-36-25-21-24-35;;;/h17-19,22-23,27,30,36H,2-16,20-21,24-26,28-29,35H2,1H3;3*1H
InChIKeyPACDBSIHXFSSML-UHFFFAOYSA-N
XLogP9.24
TPSA69.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.23
LogP ≤ 59.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminopropylamino)methyl]-1-benzyl-5-octadecoxypyridin-4-one;trihydrochloride?
The IUPAC name of 2-[(3-aminopropylamino)methyl]-1-benzyl-5-octadecoxypyridin-4-one;trihydrochloride (CID 19019391) is 2-[(3-aminopropylamino)methyl]-1-benzyl-5-octadecoxypyridin-4-one;trihydrochloride.
What is the SMILES notation for 2-[(3-aminopropylamino)methyl]-1-benzyl-5-octadecoxypyridin-4-one;trihydrochloride?
The canonical SMILES for 2-[(3-aminopropylamino)methyl]-1-benzyl-5-octadecoxypyridin-4-one;trihydrochloride is CCCCCCCCCCCCCCCCCCOc1cn(Cc2ccccc2)c(CNCCCN)cc1=O.Cl.Cl.Cl.
What is the InChIKey of 2-[(3-aminopropylamino)methyl]-1-benzyl-5-octadecoxypyridin-4-one;trihydrochloride?
The InChIKey is PACDBSIHXFSSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H57N3O2.3ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26-39-34-30-37(29-31-22-18-17-19-23-31)32(27-33(34)38)28-36-25-21-24-35;;;/h17-19,22-23,27,30,36H,2-16,20-21,24-26,28-29,35H2,1H3;3*1H.
What are the key properties of 2-[(3-aminopropylamino)methyl]-1-benzyl-5-octadecoxypyridin-4-one;trihydrochloride?
2-[(3-aminopropylamino)methyl]-1-benzyl-5-octadecoxypyridin-4-one;trihydrochloride has a molecular weight of 649.23 g/mol, XLogP of 9.24, 25 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-aminopropylamino)methyl]-1-benzyl-5-octadecoxypyridin-4-one;trihydrochloride is sourced from PubChem (CID 19019391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).