azane;1-dodecylazepine;nitroxyl

C18H36N4O2 — CID 174929490

IUPACazane;1-dodecylazepine;nitroxyl
SMILESCCCCCCCCCCCCN1C=CC=CC=C1.N.N=O.N=O
InChIInChI=1S/C18H31N.2HNO.H3N/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18-19;2*1-2;/h11-12,14-15,17-18H,2-10,13,16H2,1H3;2*1H;1H3
InChIKeyPHQNSIHWKOMRHH-UHFFFAOYSA-N
MW340.51 g/mol
LogP6.63
Rot. Bonds11

About azane;1-dodecylazepine;nitroxyl

azane;1-dodecylazepine;nitroxyl (PubChem CID 174929490) has the molecular formula C18H36N4O2 and a molecular weight of 340.51 g/mol. Its IUPAC name is azane;1-dodecylazepine;nitroxyl.

Molecular Properties

Compound Nameazane;1-dodecylazepine;nitroxyl
PubChem CID174929490
Molecular FormulaC18H36N4O2
Molecular Weight340.51 g/mol
Exact Mass340.28
IUPAC Nameazane;1-dodecylazepine;nitroxyl
SMILESCCCCCCCCCCCCN1C=CC=CC=C1.N.N=O.N=O
InChIInChI=1S/C18H31N.2HNO.H3N/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18-19;2*1-2;/h11-12,14-15,17-18H,2-10,13,16H2,1H3;2*1H;1H3
InChIKeyPHQNSIHWKOMRHH-UHFFFAOYSA-N
XLogP6.63
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.51
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-hexylazepine
CID 174889466
1-undecyl-4H-pyridine
CID 14921982
1-pentyl-1,3-diazepine
CID 67868911
1-pentyl-4H-pyridine
CID 14921976
1-methyl-4-(1-tetradecyl-4-pyridinylidene)pyridine;dihydrochloride
CID 172750361
1-octadecyl-2-(1-octadecyl-2-pyridinylidene)pyridine
CID 139722365
1-hexyl-2-methyl-2H-pyridine
CID 141126590
1-octyl-2H-pyridine;hydrochloride
CID 69369892
1-hexadecyl-2-methyl-2H-pyridine;hydrochloride
CID 174781716
1-hexyl-2H-pyridine;hydrochloride
CID 141192021
1-pentadecyl-3-tridecyl-2H-imidazole
CID 69396629
1-hexadecyl-3-octadecyl-2H-imidazole
CID 68970156

Frequently Asked Questions

What is the IUPAC name of azane;1-dodecylazepine;nitroxyl?
The IUPAC name of azane;1-dodecylazepine;nitroxyl (CID 174929490) is azane;1-dodecylazepine;nitroxyl.
What is the SMILES notation for azane;1-dodecylazepine;nitroxyl?
The canonical SMILES for azane;1-dodecylazepine;nitroxyl is CCCCCCCCCCCCN1C=CC=CC=C1.N.N=O.N=O.
What is the InChIKey of azane;1-dodecylazepine;nitroxyl?
The InChIKey is PHQNSIHWKOMRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N.2HNO.H3N/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18-19;2*1-2;/h11-12,14-15,17-18H,2-10,13,16H2,1H3;2*1H;1H3.
What are the key properties of azane;1-dodecylazepine;nitroxyl?
azane;1-dodecylazepine;nitroxyl has a molecular weight of 340.51 g/mol, XLogP of 6.63, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-dodecylazepine;nitroxyl is sourced from PubChem (CID 174929490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).