1-pentadecan-8-yl-2,3,4,5,6,7-hexahydro-1-benzazonine

C27H47N — CID 167219076

IUPAC1-pentadecan-8-yl-2,3,4,5,6,7-hexahydro-1-benzazonine
SMILESCCCCCCCC(CCCCCCC)N1CCCCCCc2ccccc21
InChIInChI=1S/C27H47N/c1-3-5-7-9-14-21-26(22-15-10-8-6-4-2)28-24-18-12-11-13-19-25-20-16-17-23-27(25)28/h16-17,20,23,26H,3-15,18-19,21-22,24H2,1-2H3
InChIKeyMVTBNCINLPEWIF-UHFFFAOYSA-N
MW385.68 g/mol
LogP8.70
Rot. Bonds13

About 1-pentadecan-8-yl-2,3,4,5,6,7-hexahydro-1-benzazonine

1-pentadecan-8-yl-2,3,4,5,6,7-hexahydro-1-benzazonine (PubChem CID 167219076) has the molecular formula C27H47N and a molecular weight of 385.68 g/mol. Its IUPAC name is 1-pentadecan-8-yl-2,3,4,5,6,7-hexahydro-1-benzazonine.

Molecular Properties

Compound Name1-pentadecan-8-yl-2,3,4,5,6,7-hexahydro-1-benzazonine
PubChem CID167219076
Molecular FormulaC27H47N
Molecular Weight385.68 g/mol
Exact Mass385.37
IUPAC Name1-pentadecan-8-yl-2,3,4,5,6,7-hexahydro-1-benzazonine
SMILESCCCCCCCC(CCCCCCC)N1CCCCCCc2ccccc21
InChIInChI=1S/C27H47N/c1-3-5-7-9-14-21-26(22-15-10-8-6-4-2)28-24-18-12-11-13-19-25-20-16-17-23-27(25)28/h16-17,20,23,26H,3-15,18-19,21-22,24H2,1-2H3
InChIKeyMVTBNCINLPEWIF-UHFFFAOYSA-N
XLogP8.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.68
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-pentadecan-8-yl-2,3,4,5,6,7-hexahydro-1-benzazonine?
The IUPAC name of 1-pentadecan-8-yl-2,3,4,5,6,7-hexahydro-1-benzazonine (CID 167219076) is 1-pentadecan-8-yl-2,3,4,5,6,7-hexahydro-1-benzazonine.
What is the SMILES notation for 1-pentadecan-8-yl-2,3,4,5,6,7-hexahydro-1-benzazonine?
The canonical SMILES for 1-pentadecan-8-yl-2,3,4,5,6,7-hexahydro-1-benzazonine is CCCCCCCC(CCCCCCC)N1CCCCCCc2ccccc21.
What is the InChIKey of 1-pentadecan-8-yl-2,3,4,5,6,7-hexahydro-1-benzazonine?
The InChIKey is MVTBNCINLPEWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47N/c1-3-5-7-9-14-21-26(22-15-10-8-6-4-2)28-24-18-12-11-13-19-25-20-16-17-23-27(25)28/h16-17,20,23,26H,3-15,18-19,21-22,24H2,1-2H3.
What are the key properties of 1-pentadecan-8-yl-2,3,4,5,6,7-hexahydro-1-benzazonine?
1-pentadecan-8-yl-2,3,4,5,6,7-hexahydro-1-benzazonine has a molecular weight of 385.68 g/mol, XLogP of 8.70, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentadecan-8-yl-2,3,4,5,6,7-hexahydro-1-benzazonine is sourced from PubChem (CID 167219076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).