1-benzo[h]isoquinolin-6-yl-2-(diheptylamino)ethanol

C29H42N2O — CID 90669570

IUPAC1-benzo[h]isoquinolin-6-yl-2-(diheptylamino)ethanol
SMILESCCCCCCCN(CCCCCCC)CC(O)c1cc2ccncc2c2ccccc12
InChIInChI=1S/C29H42N2O/c1-3-5-7-9-13-19-31(20-14-10-8-6-4-2)23-29(32)27-21-24-17-18-30-22-28(24)26-16-12-11-15-25(26)27/h11-12,15-18,21-22,29,32H,3-10,13-14,19-20,23H2,1-2H3
InChIKeyKJACNPOVUJXDOI-UHFFFAOYSA-N
MW434.67 g/mol
LogP7.66
Rot. Bonds15

About 1-benzo[h]isoquinolin-6-yl-2-(diheptylamino)ethanol

1-benzo[h]isoquinolin-6-yl-2-(diheptylamino)ethanol (PubChem CID 90669570) has the molecular formula C29H42N2O and a molecular weight of 434.67 g/mol. Its IUPAC name is 1-benzo[h]isoquinolin-6-yl-2-(diheptylamino)ethanol.

Molecular Properties

Compound Name1-benzo[h]isoquinolin-6-yl-2-(diheptylamino)ethanol
PubChem CID90669570
Molecular FormulaC29H42N2O
Molecular Weight434.67 g/mol
Exact Mass434.33
IUPAC Name1-benzo[h]isoquinolin-6-yl-2-(diheptylamino)ethanol
SMILESCCCCCCCN(CCCCCCC)CC(O)c1cc2ccncc2c2ccccc12
InChIInChI=1S/C29H42N2O/c1-3-5-7-9-13-19-31(20-14-10-8-6-4-2)23-29(32)27-21-24-17-18-30-22-28(24)26-16-12-11-15-25(26)27/h11-12,15-18,21-22,29,32H,3-10,13-14,19-20,23H2,1-2H3
InChIKeyKJACNPOVUJXDOI-UHFFFAOYSA-N
XLogP7.66
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.67
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzo[h]isoquinolin-6-yl-2-(diheptylamino)ethanol?
The IUPAC name of 1-benzo[h]isoquinolin-6-yl-2-(diheptylamino)ethanol (CID 90669570) is 1-benzo[h]isoquinolin-6-yl-2-(diheptylamino)ethanol.
What is the SMILES notation for 1-benzo[h]isoquinolin-6-yl-2-(diheptylamino)ethanol?
The canonical SMILES for 1-benzo[h]isoquinolin-6-yl-2-(diheptylamino)ethanol is CCCCCCCN(CCCCCCC)CC(O)c1cc2ccncc2c2ccccc12.
What is the InChIKey of 1-benzo[h]isoquinolin-6-yl-2-(diheptylamino)ethanol?
The InChIKey is KJACNPOVUJXDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O/c1-3-5-7-9-13-19-31(20-14-10-8-6-4-2)23-29(32)27-21-24-17-18-30-22-28(24)26-16-12-11-15-25(26)27/h11-12,15-18,21-22,29,32H,3-10,13-14,19-20,23H2,1-2H3.
What are the key properties of 1-benzo[h]isoquinolin-6-yl-2-(diheptylamino)ethanol?
1-benzo[h]isoquinolin-6-yl-2-(diheptylamino)ethanol has a molecular weight of 434.67 g/mol, XLogP of 7.66, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzo[h]isoquinolin-6-yl-2-(diheptylamino)ethanol is sourced from PubChem (CID 90669570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).