2-[[2-(7-anilinoheptylsulfanyl)-6-formylphenyl]methyl-methylamino]pentanedial

C27H36N2O3S — CID 166921391

IUPAC2-[[2-(7-anilinoheptylsulfanyl)-6-formylphenyl]methyl-methylamino]pentanedial
SMILESCN(Cc1c(C=O)cccc1SCCCCCCCNc1ccccc1)C(C=O)CCC=O
InChIInChI=1S/C27H36N2O3S/c1-29(25(22-32)15-11-18-30)20-26-23(21-31)12-10-16-27(26)33-19-9-4-2-3-8-17-28-24-13-6-5-7-14-24/h5-7,10,12-14,16,18,21-22,25,28H,2-4,8-9,11,15,17,19-20H2,1H3
InChIKeyHULNJSYMVQRPAE-UHFFFAOYSA-N
MW468.66 g/mol
LogP5.63
Rot. Bonds18

About 2-[[2-(7-anilinoheptylsulfanyl)-6-formylphenyl]methyl-methylamino]pentanedial

2-[[2-(7-anilinoheptylsulfanyl)-6-formylphenyl]methyl-methylamino]pentanedial (PubChem CID 166921391) has the molecular formula C27H36N2O3S and a molecular weight of 468.66 g/mol. Its IUPAC name is 2-[[2-(7-anilinoheptylsulfanyl)-6-formylphenyl]methyl-methylamino]pentanedial.

Molecular Properties

Compound Name2-[[2-(7-anilinoheptylsulfanyl)-6-formylphenyl]methyl-methylamino]pentanedial
PubChem CID166921391
Molecular FormulaC27H36N2O3S
Molecular Weight468.66 g/mol
Exact Mass468.24
IUPAC Name2-[[2-(7-anilinoheptylsulfanyl)-6-formylphenyl]methyl-methylamino]pentanedial
SMILESCN(Cc1c(C=O)cccc1SCCCCCCCNc1ccccc1)C(C=O)CCC=O
InChIInChI=1S/C27H36N2O3S/c1-29(25(22-32)15-11-18-30)20-26-23(21-31)12-10-16-27(26)33-19-9-4-2-3-8-17-28-24-13-6-5-7-14-24/h5-7,10,12-14,16,18,21-22,25,28H,2-4,8-9,11,15,17,19-20H2,1H3
InChIKeyHULNJSYMVQRPAE-UHFFFAOYSA-N
XLogP5.63
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.66
LogP ≤ 55.63
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-[[2-(7-anilinoheptylsulfanyl)-6-formylphenyl]methyl-methylamino]pentanedial?
The IUPAC name of 2-[[2-(7-anilinoheptylsulfanyl)-6-formylphenyl]methyl-methylamino]pentanedial (CID 166921391) is 2-[[2-(7-anilinoheptylsulfanyl)-6-formylphenyl]methyl-methylamino]pentanedial.
What is the SMILES notation for 2-[[2-(7-anilinoheptylsulfanyl)-6-formylphenyl]methyl-methylamino]pentanedial?
The canonical SMILES for 2-[[2-(7-anilinoheptylsulfanyl)-6-formylphenyl]methyl-methylamino]pentanedial is CN(Cc1c(C=O)cccc1SCCCCCCCNc1ccccc1)C(C=O)CCC=O.
What is the InChIKey of 2-[[2-(7-anilinoheptylsulfanyl)-6-formylphenyl]methyl-methylamino]pentanedial?
The InChIKey is HULNJSYMVQRPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O3S/c1-29(25(22-32)15-11-18-30)20-26-23(21-31)12-10-16-27(26)33-19-9-4-2-3-8-17-28-24-13-6-5-7-14-24/h5-7,10,12-14,16,18,21-22,25,28H,2-4,8-9,11,15,17,19-20H2,1H3.
What are the key properties of 2-[[2-(7-anilinoheptylsulfanyl)-6-formylphenyl]methyl-methylamino]pentanedial?
2-[[2-(7-anilinoheptylsulfanyl)-6-formylphenyl]methyl-methylamino]pentanedial has a molecular weight of 468.66 g/mol, XLogP of 5.63, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(7-anilinoheptylsulfanyl)-6-formylphenyl]methyl-methylamino]pentanedial is sourced from PubChem (CID 166921391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).