2-heptadecylazepane

C23H47N — CID 4009189

IUPAC2-heptadecylazepane
SMILESCCCCCCCCCCCCCCCCCC1CCCCCN1
InChIInChI=1S/C23H47N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-21-18-16-19-22-24-23/h23-24H,2-22H2,1H3
InChIKeyPOHSPGVZROYASM-UHFFFAOYSA-N
MW337.64 g/mol
LogP7.78
Rot. Bonds16

About 2-heptadecylazepane

2-heptadecylazepane (PubChem CID 4009189) has the molecular formula C23H47N and a molecular weight of 337.64 g/mol. Its IUPAC name is 2-heptadecylazepane.

Molecular Properties

Compound Name2-heptadecylazepane
PubChem CID4009189
Molecular FormulaC23H47N
Molecular Weight337.64 g/mol
Exact Mass337.37
IUPAC Name2-heptadecylazepane
SMILESCCCCCCCCCCCCCCCCCC1CCCCCN1
InChIInChI=1S/C23H47N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-21-18-16-19-22-24-23/h23-24H,2-22H2,1H3
InChIKeyPOHSPGVZROYASM-UHFFFAOYSA-N
XLogP7.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.64
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-tetradecylpiperidine
CID 151771246
(2S)-2-hexylpyrrolidine
CID 7047826
2-(2-octadecoxyethyl)piperidine
CID 140997929
(2S)-2-[3-[(2S)-piperidin-2-yl]propyl]piperidine
CID 29416072
(2R)-2-[3-[(2R)-piperidin-2-yl]propyl]piperidine
CID 29416085
2-pentylpiperidine;trifluoromethanesulfonic acid
CID 175583760
azane;2-propylpiperidine
CID 156844924
lithium 2-octylazepane
CID 87399886
lithium 2-hexylazepane
CID 87399640
2-(2-pentoxyethyl)piperidine;hydrochloride
CID 53408898
N-methyl-5-piperidin-2-ylpentan-1-amine
CID 166838615
N-(azepan-2-ylmethyl)octan-1-amine
CID 115568709

Frequently Asked Questions

What is the IUPAC name of 2-heptadecylazepane?
The IUPAC name of 2-heptadecylazepane (CID 4009189) is 2-heptadecylazepane.
What is the SMILES notation for 2-heptadecylazepane?
The canonical SMILES for 2-heptadecylazepane is CCCCCCCCCCCCCCCCCC1CCCCCN1.
What is the InChIKey of 2-heptadecylazepane?
The InChIKey is POHSPGVZROYASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-21-18-16-19-22-24-23/h23-24H,2-22H2,1H3.
What are the key properties of 2-heptadecylazepane?
2-heptadecylazepane has a molecular weight of 337.64 g/mol, XLogP of 7.78, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadecylazepane is sourced from PubChem (CID 4009189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).