[5-(hydroxymethyl)-5-[[6-(3-phenylsulfanylpropoxy)hexylamino]methyl]cyclohexa-1,3-dien-1-yl]methanol

C24H37NO3S — CID 152747422

IUPAC[5-(hydroxymethyl)-5-[[6-(3-phenylsulfanylpropoxy)hexylamino]methyl]cyclohexa-1,3-dien-1-yl]methanol
SMILESOCC1=CC=CC(CO)(CNCCCCCCOCCCSc2ccccc2)C1
InChIInChI=1S/C24H37NO3S/c26-19-22-10-8-13-24(18-22,21-27)20-25-14-6-1-2-7-15-28-16-9-17-29-23-11-4-3-5-12-23/h3-5,8,10-13,25-27H,1-2,6-7,9,14-21H2
InChIKeySNFKLWKQVWZDDE-UHFFFAOYSA-N
MW419.63 g/mol
LogP4.19
Rot. Bonds16

About [5-(hydroxymethyl)-5-[[6-(3-phenylsulfanylpropoxy)hexylamino]methyl]cyclohexa-1,3-dien-1-yl]methanol

[5-(hydroxymethyl)-5-[[6-(3-phenylsulfanylpropoxy)hexylamino]methyl]cyclohexa-1,3-dien-1-yl]methanol (PubChem CID 152747422) has the molecular formula C24H37NO3S and a molecular weight of 419.63 g/mol. Its IUPAC name is [5-(hydroxymethyl)-5-[[6-(3-phenylsulfanylpropoxy)hexylamino]methyl]cyclohexa-1,3-dien-1-yl]methanol.

Molecular Properties

Compound Name[5-(hydroxymethyl)-5-[[6-(3-phenylsulfanylpropoxy)hexylamino]methyl]cyclohexa-1,3-dien-1-yl]methanol
PubChem CID152747422
Molecular FormulaC24H37NO3S
Molecular Weight419.63 g/mol
Exact Mass419.25
IUPAC Name[5-(hydroxymethyl)-5-[[6-(3-phenylsulfanylpropoxy)hexylamino]methyl]cyclohexa-1,3-dien-1-yl]methanol
SMILESOCC1=CC=CC(CO)(CNCCCCCCOCCCSc2ccccc2)C1
InChIInChI=1S/C24H37NO3S/c26-19-22-10-8-13-24(18-22,21-27)20-25-14-6-1-2-7-15-28-16-9-17-29-23-11-4-3-5-12-23/h3-5,8,10-13,25-27H,1-2,6-7,9,14-21H2
InChIKeySNFKLWKQVWZDDE-UHFFFAOYSA-N
XLogP4.19
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.63
LogP ≤ 54.19
H-Bond Donors ≤ 53
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 [5-(hydroxymethyl)-5-[[6-(3-phenylsulfanylpropoxy)hexylamino]methyl]cyclohexa-1,3-dien-1-yl]methanol?
The IUPAC name of [5-(hydroxymethyl)-5-[[6-(3-phenylsulfanylpropoxy)hexylamino]methyl]cyclohexa-1,3-dien-1-yl]methanol (CID 152747422) is [5-(hydroxymethyl)-5-[[6-(3-phenylsulfanylpropoxy)hexylamino]methyl]cyclohexa-1,3-dien-1-yl]methanol.
What is the SMILES notation for [5-(hydroxymethyl)-5-[[6-(3-phenylsulfanylpropoxy)hexylamino]methyl]cyclohexa-1,3-dien-1-yl]methanol?
The canonical SMILES for [5-(hydroxymethyl)-5-[[6-(3-phenylsulfanylpropoxy)hexylamino]methyl]cyclohexa-1,3-dien-1-yl]methanol is OCC1=CC=CC(CO)(CNCCCCCCOCCCSc2ccccc2)C1.
What is the InChIKey of [5-(hydroxymethyl)-5-[[6-(3-phenylsulfanylpropoxy)hexylamino]methyl]cyclohexa-1,3-dien-1-yl]methanol?
The InChIKey is SNFKLWKQVWZDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO3S/c26-19-22-10-8-13-24(18-22,21-27)20-25-14-6-1-2-7-15-28-16-9-17-29-23-11-4-3-5-12-23/h3-5,8,10-13,25-27H,1-2,6-7,9,14-21H2.
What are the key properties of [5-(hydroxymethyl)-5-[[6-(3-phenylsulfanylpropoxy)hexylamino]methyl]cyclohexa-1,3-dien-1-yl]methanol?
[5-(hydroxymethyl)-5-[[6-(3-phenylsulfanylpropoxy)hexylamino]methyl]cyclohexa-1,3-dien-1-yl]methanol has a molecular weight of 419.63 g/mol, XLogP of 4.19, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hydroxymethyl)-5-[[6-(3-phenylsulfanylpropoxy)hexylamino]methyl]cyclohexa-1,3-dien-1-yl]methanol is sourced from PubChem (CID 152747422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).