ethane;4-ethyl-1-methylpiperidine;1-[hexyl(propyl)amino]propan-2-one;molecular hydrogen

C22H50N2O — CID 170620334

IUPACethane;4-ethyl-1-methylpiperidine;1-[hexyl(propyl)amino]propan-2-one;molecular hydrogen
SMILESCC.CCC1CCN(C)CC1.CCCCCCN(CCC)CC(C)=O.[H][H]
InChIInChI=1S/C12H25NO.C8H17N.C2H6.H2/c1-4-6-7-8-10-13(9-5-2)11-12(3)14;1-3-8-4-6-9(2)7-5-8;1-2;/h4-11H2,1-3H3;8H,3-7H2,1-2H3;1-2H3;1H
InChIKeyJZFHPCBOGPPYGY-UHFFFAOYSA-N
MW358.66 g/mol
LogP5.88
Rot. Bonds10

About ethane;4-ethyl-1-methylpiperidine;1-[hexyl(propyl)amino]propan-2-one;molecular hydrogen

ethane;4-ethyl-1-methylpiperidine;1-[hexyl(propyl)amino]propan-2-one;molecular hydrogen (PubChem CID 170620334) has the molecular formula C22H50N2O and a molecular weight of 358.66 g/mol. Its IUPAC name is ethane;4-ethyl-1-methylpiperidine;1-[hexyl(propyl)amino]propan-2-one;molecular hydrogen.

Molecular Properties

Compound Nameethane;4-ethyl-1-methylpiperidine;1-[hexyl(propyl)amino]propan-2-one;molecular hydrogen
PubChem CID170620334
Molecular FormulaC22H50N2O
Molecular Weight358.66 g/mol
Exact Mass358.39
IUPAC Nameethane;4-ethyl-1-methylpiperidine;1-[hexyl(propyl)amino]propan-2-one;molecular hydrogen
SMILESCC.CCC1CCN(C)CC1.CCCCCCN(CCC)CC(C)=O.[H][H]
InChIInChI=1S/C12H25NO.C8H17N.C2H6.H2/c1-4-6-7-8-10-13(9-5-2)11-12(3)14;1-3-8-4-6-9(2)7-5-8;1-2;/h4-11H2,1-3H3;8H,3-7H2,1-2H3;1-2H3;1H
InChIKeyJZFHPCBOGPPYGY-UHFFFAOYSA-N
XLogP5.88
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.66
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethane;4-ethyl-1-methylpiperidine;1-[hexyl(propyl)amino]propan-2-one;molecular hydrogen?
The IUPAC name of ethane;4-ethyl-1-methylpiperidine;1-[hexyl(propyl)amino]propan-2-one;molecular hydrogen (CID 170620334) is ethane;4-ethyl-1-methylpiperidine;1-[hexyl(propyl)amino]propan-2-one;molecular hydrogen.
What is the SMILES notation for ethane;4-ethyl-1-methylpiperidine;1-[hexyl(propyl)amino]propan-2-one;molecular hydrogen?
The canonical SMILES for ethane;4-ethyl-1-methylpiperidine;1-[hexyl(propyl)amino]propan-2-one;molecular hydrogen is CC.CCC1CCN(C)CC1.CCCCCCN(CCC)CC(C)=O.[H][H].
What is the InChIKey of ethane;4-ethyl-1-methylpiperidine;1-[hexyl(propyl)amino]propan-2-one;molecular hydrogen?
The InChIKey is JZFHPCBOGPPYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO.C8H17N.C2H6.H2/c1-4-6-7-8-10-13(9-5-2)11-12(3)14;1-3-8-4-6-9(2)7-5-8;1-2;/h4-11H2,1-3H3;8H,3-7H2,1-2H3;1-2H3;1H.
What are the key properties of ethane;4-ethyl-1-methylpiperidine;1-[hexyl(propyl)amino]propan-2-one;molecular hydrogen?
ethane;4-ethyl-1-methylpiperidine;1-[hexyl(propyl)amino]propan-2-one;molecular hydrogen has a molecular weight of 358.66 g/mol, XLogP of 5.88, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-ethyl-1-methylpiperidine;1-[hexyl(propyl)amino]propan-2-one;molecular hydrogen is sourced from PubChem (CID 170620334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).