1-cyclododecyl-4-nonylazepine

C27H47N — CID 174936456

IUPAC1-cyclododecyl-4-nonylazepine
SMILESCCCCCCCCCC1=CC=CN(C2CCCCCCCCCCC2)C=C1
InChIInChI=1S/C27H47N/c1-2-3-4-5-9-12-15-19-26-20-18-24-28(25-23-26)27-21-16-13-10-7-6-8-11-14-17-22-27/h18,20,23-25,27H,2-17,19,21-22H2,1H3
InChIKeyGGHUMMBJJIJFLR-UHFFFAOYSA-N
MW385.68 g/mol
LogP9.07
Rot. Bonds9

About 1-cyclododecyl-4-nonylazepine

1-cyclododecyl-4-nonylazepine (PubChem CID 174936456) has the molecular formula C27H47N and a molecular weight of 385.68 g/mol. Its IUPAC name is 1-cyclododecyl-4-nonylazepine.

Molecular Properties

Compound Name1-cyclododecyl-4-nonylazepine
PubChem CID174936456
Molecular FormulaC27H47N
Molecular Weight385.68 g/mol
Exact Mass385.37
IUPAC Name1-cyclododecyl-4-nonylazepine
SMILESCCCCCCCCCC1=CC=CN(C2CCCCCCCCCCC2)C=C1
InChIInChI=1S/C27H47N/c1-2-3-4-5-9-12-15-19-26-20-18-24-28(25-23-26)27-21-16-13-10-7-6-8-11-14-17-22-27/h18,20,23-25,27H,2-17,19,21-22H2,1H3
InChIKeyGGHUMMBJJIJFLR-UHFFFAOYSA-N
XLogP9.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.68
LogP ≤ 59.07
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-cyclododecyl-4-nonylazepine?
The IUPAC name of 1-cyclododecyl-4-nonylazepine (CID 174936456) is 1-cyclododecyl-4-nonylazepine.
What is the SMILES notation for 1-cyclododecyl-4-nonylazepine?
The canonical SMILES for 1-cyclododecyl-4-nonylazepine is CCCCCCCCCC1=CC=CN(C2CCCCCCCCCCC2)C=C1.
What is the InChIKey of 1-cyclododecyl-4-nonylazepine?
The InChIKey is GGHUMMBJJIJFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47N/c1-2-3-4-5-9-12-15-19-26-20-18-24-28(25-23-26)27-21-16-13-10-7-6-8-11-14-17-22-27/h18,20,23-25,27H,2-17,19,21-22H2,1H3.
What are the key properties of 1-cyclododecyl-4-nonylazepine?
1-cyclododecyl-4-nonylazepine has a molecular weight of 385.68 g/mol, XLogP of 9.07, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclododecyl-4-nonylazepine is sourced from PubChem (CID 174936456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).