7-hexadecoxy-4,5-dihydro-1H-benzo[g]indazole

C27H42N2O — CID 51062967

IUPAC7-hexadecoxy-4,5-dihydro-1H-benzo[g]indazole
SMILESCCCCCCCCCCCCCCCCOc1ccc2c(c1)CCc1cn[nH]c1-2
InChIInChI=1S/C27H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-30-25-18-19-26-23(21-25)16-17-24-22-28-29-27(24)26/h18-19,21-22H,2-17,20H2,1H3,(H,28,29)
InChIKeyXZLQAOKKPUYODH-UHFFFAOYSA-N
MW410.65 g/mol
LogP8.04
Rot. Bonds16

About 7-hexadecoxy-4,5-dihydro-1H-benzo[g]indazole

7-hexadecoxy-4,5-dihydro-1H-benzo[g]indazole (PubChem CID 51062967) has the molecular formula C27H42N2O and a molecular weight of 410.65 g/mol. Its IUPAC name is 7-hexadecoxy-4,5-dihydro-1H-benzo[g]indazole.

Molecular Properties

Compound Name7-hexadecoxy-4,5-dihydro-1H-benzo[g]indazole
PubChem CID51062967
Molecular FormulaC27H42N2O
Molecular Weight410.65 g/mol
Exact Mass410.33
IUPAC Name7-hexadecoxy-4,5-dihydro-1H-benzo[g]indazole
SMILESCCCCCCCCCCCCCCCCOc1ccc2c(c1)CCc1cn[nH]c1-2
InChIInChI=1S/C27H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-30-25-18-19-26-23(21-25)16-17-24-22-28-29-27(24)26/h18-19,21-22H,2-17,20H2,1H3,(H,28,29)
InChIKeyXZLQAOKKPUYODH-UHFFFAOYSA-N
XLogP8.04
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.65
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 7-hexadecoxy-4,5-dihydro-1H-benzo[g]indazole?
The IUPAC name of 7-hexadecoxy-4,5-dihydro-1H-benzo[g]indazole (CID 51062967) is 7-hexadecoxy-4,5-dihydro-1H-benzo[g]indazole.
What is the SMILES notation for 7-hexadecoxy-4,5-dihydro-1H-benzo[g]indazole?
The canonical SMILES for 7-hexadecoxy-4,5-dihydro-1H-benzo[g]indazole is CCCCCCCCCCCCCCCCOc1ccc2c(c1)CCc1cn[nH]c1-2.
What is the InChIKey of 7-hexadecoxy-4,5-dihydro-1H-benzo[g]indazole?
The InChIKey is XZLQAOKKPUYODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-30-25-18-19-26-23(21-25)16-17-24-22-28-29-27(24)26/h18-19,21-22H,2-17,20H2,1H3,(H,28,29).
What are the key properties of 7-hexadecoxy-4,5-dihydro-1H-benzo[g]indazole?
7-hexadecoxy-4,5-dihydro-1H-benzo[g]indazole has a molecular weight of 410.65 g/mol, XLogP of 8.04, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexadecoxy-4,5-dihydro-1H-benzo[g]indazole is sourced from PubChem (CID 51062967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).