1-hexadecylazepane;1-octadecylazepane;1-tetradecylazepane;1-undecylazepane

C83H170N4 — CID 163423552

IUPAC1-hexadecylazepane;1-octadecylazepane;1-tetradecylazepane;1-undecylazepane
SMILESCCCCCCCCCCCCCCCCCCN1CCCCCC1.CCCCCCCCCCCCCCCCN1CCCCCC1.CCCCCCCCCCCCCCN1CCCCCC1.CCCCCCCCCCCN1CCCCCC1
InChIInChI=1S/C24H49N.C22H45N.C20H41N.C17H35N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-23-20-17-18-21-24-25;1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-21-18-15-16-19-22-23;1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-19-16-13-14-17-20-21;1-2-3-4-5-6-7-8-9-12-15-18-16-13-10-11-14-17-18/h2-24H2,1H3;2-22H2,1H3;2-20H2,1H3;2-17H2,1H3
InChIKeyAKNYHBZMNFVSQN-UHFFFAOYSA-N
MW1224.30 g/mol
LogP27.42
Rot. Bonds55

About 1-hexadecylazepane;1-octadecylazepane;1-tetradecylazepane;1-undecylazepane

1-hexadecylazepane;1-octadecylazepane;1-tetradecylazepane;1-undecylazepane (PubChem CID 163423552) has the molecular formula C83H170N4 and a molecular weight of 1224.30 g/mol. Its IUPAC name is 1-hexadecylazepane;1-octadecylazepane;1-tetradecylazepane;1-undecylazepane.

Molecular Properties

Compound Name1-hexadecylazepane;1-octadecylazepane;1-tetradecylazepane;1-undecylazepane
PubChem CID163423552
Molecular FormulaC83H170N4
Molecular Weight1224.30 g/mol
Exact Mass1223.34
IUPAC Name1-hexadecylazepane;1-octadecylazepane;1-tetradecylazepane;1-undecylazepane
SMILESCCCCCCCCCCCCCCCCCCN1CCCCCC1.CCCCCCCCCCCCCCCCN1CCCCCC1.CCCCCCCCCCCCCCN1CCCCCC1.CCCCCCCCCCCN1CCCCCC1
InChIInChI=1S/C24H49N.C22H45N.C20H41N.C17H35N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-23-20-17-18-21-24-25;1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-21-18-15-16-19-22-23;1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-19-16-13-14-17-20-21;1-2-3-4-5-6-7-8-9-12-15-18-16-13-10-11-14-17-18/h2-24H2,1H3;2-22H2,1H3;2-20H2,1H3;2-17H2,1H3
InChIKeyAKNYHBZMNFVSQN-UHFFFAOYSA-N
XLogP27.42
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds55
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001224.30
LogP ≤ 527.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-hexadecylazepane;1-octadecylazepane;1-tetradecylazepane;1-undecylazepane?
The IUPAC name of 1-hexadecylazepane;1-octadecylazepane;1-tetradecylazepane;1-undecylazepane (CID 163423552) is 1-hexadecylazepane;1-octadecylazepane;1-tetradecylazepane;1-undecylazepane.
What is the SMILES notation for 1-hexadecylazepane;1-octadecylazepane;1-tetradecylazepane;1-undecylazepane?
The canonical SMILES for 1-hexadecylazepane;1-octadecylazepane;1-tetradecylazepane;1-undecylazepane is CCCCCCCCCCCCCCCCCCN1CCCCCC1.CCCCCCCCCCCCCCCCN1CCCCCC1.CCCCCCCCCCCCCCN1CCCCCC1.CCCCCCCCCCCN1CCCCCC1.
What is the InChIKey of 1-hexadecylazepane;1-octadecylazepane;1-tetradecylazepane;1-undecylazepane?
The InChIKey is AKNYHBZMNFVSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H49N.C22H45N.C20H41N.C17H35N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-23-20-17-18-21-24-25;1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-21-18-15-16-19-22-23;1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-19-16-13-14-17-20-21;1-2-3-4-5-6-7-8-9-12-15-18-16-13-10-11-14-17-18/h2-24H2,1H3;2-22H2,1H3;2-20H2,1H3;2-17H2,1H3.
What are the key properties of 1-hexadecylazepane;1-octadecylazepane;1-tetradecylazepane;1-undecylazepane?
1-hexadecylazepane;1-octadecylazepane;1-tetradecylazepane;1-undecylazepane has a molecular weight of 1224.30 g/mol, XLogP of 27.42, 55 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecylazepane;1-octadecylazepane;1-tetradecylazepane;1-undecylazepane is sourced from PubChem (CID 163423552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).