4-hydroxysulfanyl-N-methylaniline;4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzaldehyde

C24H28N2O2S — CID 144711736

IUPAC4-hydroxysulfanyl-N-methylaniline;4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzaldehyde
SMILESCNc1ccc(SO)cc1.O=Cc1ccc(CN2CCC3=C(C=CCC3)C2)cc1
InChIInChI=1S/C17H19NO.C7H9NOS/c19-13-15-7-5-14(6-8-15)11-18-10-9-16-3-1-2-4-17(16)12-18;1-8-6-2-4-7(10-9)5-3-6/h2,4-8,13H,1,3,9-12H2;2-5,8-9H,1H3
InChIKeyUESQDPXVVCMKFF-UHFFFAOYSA-N
MW408.57 g/mol
LogP5.64
Rot. Bonds5

About 4-hydroxysulfanyl-N-methylaniline;4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzaldehyde

4-hydroxysulfanyl-N-methylaniline;4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzaldehyde (PubChem CID 144711736) has the molecular formula C24H28N2O2S and a molecular weight of 408.57 g/mol. Its IUPAC name is 4-hydroxysulfanyl-N-methylaniline;4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzaldehyde.

Molecular Properties

Compound Name4-hydroxysulfanyl-N-methylaniline;4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzaldehyde
PubChem CID144711736
Molecular FormulaC24H28N2O2S
Molecular Weight408.57 g/mol
Exact Mass408.19
IUPAC Name4-hydroxysulfanyl-N-methylaniline;4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzaldehyde
SMILESCNc1ccc(SO)cc1.O=Cc1ccc(CN2CCC3=C(C=CCC3)C2)cc1
InChIInChI=1S/C17H19NO.C7H9NOS/c19-13-15-7-5-14(6-8-15)11-18-10-9-16-3-1-2-4-17(16)12-18;1-8-6-2-4-7(10-9)5-3-6/h2,4-8,13H,1,3,9-12H2;2-5,8-9H,1H3
InChIKeyUESQDPXVVCMKFF-UHFFFAOYSA-N
XLogP5.64
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxysulfanyl-N-methylaniline;4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzaldehyde?
The IUPAC name of 4-hydroxysulfanyl-N-methylaniline;4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzaldehyde (CID 144711736) is 4-hydroxysulfanyl-N-methylaniline;4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzaldehyde.
What is the SMILES notation for 4-hydroxysulfanyl-N-methylaniline;4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzaldehyde?
The canonical SMILES for 4-hydroxysulfanyl-N-methylaniline;4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzaldehyde is CNc1ccc(SO)cc1.O=Cc1ccc(CN2CCC3=C(C=CCC3)C2)cc1.
What is the InChIKey of 4-hydroxysulfanyl-N-methylaniline;4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzaldehyde?
The InChIKey is UESQDPXVVCMKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO.C7H9NOS/c19-13-15-7-5-14(6-8-15)11-18-10-9-16-3-1-2-4-17(16)12-18;1-8-6-2-4-7(10-9)5-3-6/h2,4-8,13H,1,3,9-12H2;2-5,8-9H,1H3.
What are the key properties of 4-hydroxysulfanyl-N-methylaniline;4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzaldehyde?
4-hydroxysulfanyl-N-methylaniline;4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzaldehyde has a molecular weight of 408.57 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxysulfanyl-N-methylaniline;4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzaldehyde is sourced from PubChem (CID 144711736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).