2-[[5-[7-(1-adamantylamino)heptylsulfanyl]-2-formylphenyl]methyl-methylamino]pentanedial

C31H46N2O3S — CID 154689416

IUPAC2-[[5-[7-(1-adamantylamino)heptylsulfanyl]-2-formylphenyl]methyl-methylamino]pentanedial
SMILESCN(Cc1cc(SCCCCCCCNC23CC4CC(CC(C4)C2)C3)ccc1C=O)C(C=O)CCC=O
InChIInChI=1S/C31H46N2O3S/c1-33(29(23-36)8-7-12-34)21-28-17-30(10-9-27(28)22-35)37-13-6-4-2-3-5-11-32-31-18-24-14-25(19-31)16-26(15-24)20-31/h9-10,12,17,22-26,29,32H,2-8,11,13-16,18-21H2,1H3
InChIKeyVWFVSWMMDLKVSF-UHFFFAOYSA-N
MW526.79 g/mol
LogP6.08
Rot. Bonds18

About 2-[[5-[7-(1-adamantylamino)heptylsulfanyl]-2-formylphenyl]methyl-methylamino]pentanedial

2-[[5-[7-(1-adamantylamino)heptylsulfanyl]-2-formylphenyl]methyl-methylamino]pentanedial (PubChem CID 154689416) has the molecular formula C31H46N2O3S and a molecular weight of 526.79 g/mol. Its IUPAC name is 2-[[5-[7-(1-adamantylamino)heptylsulfanyl]-2-formylphenyl]methyl-methylamino]pentanedial.

Molecular Properties

Compound Name2-[[5-[7-(1-adamantylamino)heptylsulfanyl]-2-formylphenyl]methyl-methylamino]pentanedial
PubChem CID154689416
Molecular FormulaC31H46N2O3S
Molecular Weight526.79 g/mol
Exact Mass526.32
IUPAC Name2-[[5-[7-(1-adamantylamino)heptylsulfanyl]-2-formylphenyl]methyl-methylamino]pentanedial
SMILESCN(Cc1cc(SCCCCCCCNC23CC4CC(CC(C4)C2)C3)ccc1C=O)C(C=O)CCC=O
InChIInChI=1S/C31H46N2O3S/c1-33(29(23-36)8-7-12-34)21-28-17-30(10-9-27(28)22-35)37-13-6-4-2-3-5-11-32-31-18-24-14-25(19-31)16-26(15-24)20-31/h9-10,12,17,22-26,29,32H,2-8,11,13-16,18-21H2,1H3
InChIKeyVWFVSWMMDLKVSF-UHFFFAOYSA-N
XLogP6.08
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.79
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[7-(1-adamantylamino)heptylsulfanyl]-2-formylphenyl]methyl-methylamino]pentanedial?
The IUPAC name of 2-[[5-[7-(1-adamantylamino)heptylsulfanyl]-2-formylphenyl]methyl-methylamino]pentanedial (CID 154689416) is 2-[[5-[7-(1-adamantylamino)heptylsulfanyl]-2-formylphenyl]methyl-methylamino]pentanedial.
What is the SMILES notation for 2-[[5-[7-(1-adamantylamino)heptylsulfanyl]-2-formylphenyl]methyl-methylamino]pentanedial?
The canonical SMILES for 2-[[5-[7-(1-adamantylamino)heptylsulfanyl]-2-formylphenyl]methyl-methylamino]pentanedial is CN(Cc1cc(SCCCCCCCNC23CC4CC(CC(C4)C2)C3)ccc1C=O)C(C=O)CCC=O.
What is the InChIKey of 2-[[5-[7-(1-adamantylamino)heptylsulfanyl]-2-formylphenyl]methyl-methylamino]pentanedial?
The InChIKey is VWFVSWMMDLKVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N2O3S/c1-33(29(23-36)8-7-12-34)21-28-17-30(10-9-27(28)22-35)37-13-6-4-2-3-5-11-32-31-18-24-14-25(19-31)16-26(15-24)20-31/h9-10,12,17,22-26,29,32H,2-8,11,13-16,18-21H2,1H3.
What are the key properties of 2-[[5-[7-(1-adamantylamino)heptylsulfanyl]-2-formylphenyl]methyl-methylamino]pentanedial?
2-[[5-[7-(1-adamantylamino)heptylsulfanyl]-2-formylphenyl]methyl-methylamino]pentanedial has a molecular weight of 526.79 g/mol, XLogP of 6.08, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[7-(1-adamantylamino)heptylsulfanyl]-2-formylphenyl]methyl-methylamino]pentanedial is sourced from PubChem (CID 154689416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).