[3-(hexadecylamino)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol

C25H47NO2 — CID 14828004

IUPAC[3-(hexadecylamino)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol
SMILESCCCCCCCCCCCCCCCCNC1(CO)C2C=CC(C2)C1CO
InChIInChI=1S/C25H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-26-25(21-28)23-17-16-22(19-23)24(25)20-27/h16-17,22-24,26-28H,2-15,18-21H2,1H3
InChIKeyNSNLDLQHRDSEJN-UHFFFAOYSA-N
MW393.66 g/mol
LogP5.60
Rot. Bonds18

About [3-(hexadecylamino)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol

[3-(hexadecylamino)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol (PubChem CID 14828004) has the molecular formula C25H47NO2 and a molecular weight of 393.66 g/mol. Its IUPAC name is [3-(hexadecylamino)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol.

Molecular Properties

Compound Name[3-(hexadecylamino)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol
PubChem CID14828004
Molecular FormulaC25H47NO2
Molecular Weight393.66 g/mol
Exact Mass393.36
IUPAC Name[3-(hexadecylamino)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol
SMILESCCCCCCCCCCCCCCCCNC1(CO)C2C=CC(C2)C1CO
InChIInChI=1S/C25H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-26-25(21-28)23-17-16-22(19-23)24(25)20-27/h16-17,22-24,26-28H,2-15,18-21H2,1H3
InChIKeyNSNLDLQHRDSEJN-UHFFFAOYSA-N
XLogP5.60
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.66
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(hexadecylamino)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol?
The IUPAC name of [3-(hexadecylamino)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol (CID 14828004) is [3-(hexadecylamino)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol.
What is the SMILES notation for [3-(hexadecylamino)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol?
The canonical SMILES for [3-(hexadecylamino)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol is CCCCCCCCCCCCCCCCNC1(CO)C2C=CC(C2)C1CO.
What is the InChIKey of [3-(hexadecylamino)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol?
The InChIKey is NSNLDLQHRDSEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-26-25(21-28)23-17-16-22(19-23)24(25)20-27/h16-17,22-24,26-28H,2-15,18-21H2,1H3.
What are the key properties of [3-(hexadecylamino)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol?
[3-(hexadecylamino)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol has a molecular weight of 393.66 g/mol, XLogP of 5.60, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hexadecylamino)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol is sourced from PubChem (CID 14828004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).