ethane;molecular hydrogen;4-[(6-piperazin-1-yl-3-pyridinyl)oxy]butan-1-amine;hydroiodide

C15H31IN4O — CID 142368224

IUPACethane;molecular hydrogen;4-[(6-piperazin-1-yl-3-pyridinyl)oxy]butan-1-amine;hydroiodide
SMILESCC.I.NCCCCOc1ccc(N2CCNCC2)nc1.[H][H]
InChIInChI=1S/C13H22N4O.C2H6.HI.H2/c14-5-1-2-10-18-12-3-4-13(16-11-12)17-8-6-15-7-9-17;1-2;;/h3-4,11,15H,1-2,5-10,14H2;1-2H3;2*1H
InChIKeyDCWSRLXSACHGOB-UHFFFAOYSA-N
MW410.34 g/mol
LogP2.50
Rot. Bonds6

About ethane;molecular hydrogen;4-[(6-piperazin-1-yl-3-pyridinyl)oxy]butan-1-amine;hydroiodide

ethane;molecular hydrogen;4-[(6-piperazin-1-yl-3-pyridinyl)oxy]butan-1-amine;hydroiodide (PubChem CID 142368224) has the molecular formula C15H31IN4O and a molecular weight of 410.34 g/mol. Its IUPAC name is ethane;molecular hydrogen;4-[(6-piperazin-1-yl-3-pyridinyl)oxy]butan-1-amine;hydroiodide.

Molecular Properties

Compound Nameethane;molecular hydrogen;4-[(6-piperazin-1-yl-3-pyridinyl)oxy]butan-1-amine;hydroiodide
PubChem CID142368224
Molecular FormulaC15H31IN4O
Molecular Weight410.34 g/mol
Exact Mass410.15
IUPAC Nameethane;molecular hydrogen;4-[(6-piperazin-1-yl-3-pyridinyl)oxy]butan-1-amine;hydroiodide
SMILESCC.I.NCCCCOc1ccc(N2CCNCC2)nc1.[H][H]
InChIInChI=1S/C13H22N4O.C2H6.HI.H2/c14-5-1-2-10-18-12-3-4-13(16-11-12)17-8-6-15-7-9-17;1-2;;/h3-4,11,15H,1-2,5-10,14H2;1-2H3;2*1H
InChIKeyDCWSRLXSACHGOB-UHFFFAOYSA-N
XLogP2.50
TPSA63.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;molecular hydrogen;4-[(6-piperazin-1-yl-3-pyridinyl)oxy]butan-1-amine;hydroiodide?
The IUPAC name of ethane;molecular hydrogen;4-[(6-piperazin-1-yl-3-pyridinyl)oxy]butan-1-amine;hydroiodide (CID 142368224) is ethane;molecular hydrogen;4-[(6-piperazin-1-yl-3-pyridinyl)oxy]butan-1-amine;hydroiodide.
What is the SMILES notation for ethane;molecular hydrogen;4-[(6-piperazin-1-yl-3-pyridinyl)oxy]butan-1-amine;hydroiodide?
The canonical SMILES for ethane;molecular hydrogen;4-[(6-piperazin-1-yl-3-pyridinyl)oxy]butan-1-amine;hydroiodide is CC.I.NCCCCOc1ccc(N2CCNCC2)nc1.[H][H].
What is the InChIKey of ethane;molecular hydrogen;4-[(6-piperazin-1-yl-3-pyridinyl)oxy]butan-1-amine;hydroiodide?
The InChIKey is DCWSRLXSACHGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O.C2H6.HI.H2/c14-5-1-2-10-18-12-3-4-13(16-11-12)17-8-6-15-7-9-17;1-2;;/h3-4,11,15H,1-2,5-10,14H2;1-2H3;2*1H.
What are the key properties of ethane;molecular hydrogen;4-[(6-piperazin-1-yl-3-pyridinyl)oxy]butan-1-amine;hydroiodide?
ethane;molecular hydrogen;4-[(6-piperazin-1-yl-3-pyridinyl)oxy]butan-1-amine;hydroiodide has a molecular weight of 410.34 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;molecular hydrogen;4-[(6-piperazin-1-yl-3-pyridinyl)oxy]butan-1-amine;hydroiodide is sourced from PubChem (CID 142368224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).