ethane;(1E)-1-(3-ethenyl-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-id-4-yl)buta-1,3-dien-2-amine;rutherfordium

C15H24N3ORf- — CID 155695018

IUPACethane;(1E)-1-(3-ethenyl-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-id-4-yl)buta-1,3-dien-2-amine;rutherfordium
SMILESC=CC1=C(/C=C(/N)C=C)N2CC[N-]CC2CO1.CC.[Rf]
InChIInChI=1S/C13H18N3O.C2H6.Rf/c1-3-10(14)7-12-13(4-2)17-9-11-8-15-5-6-16(11)12;1-2;/h3-4,7,11H,1-2,5-6,8-9,14H2;1-2H3;/q-1;;/b10-7+;;
InChIKeyXSTGNFIDBLDHHC-WRQJSNHTSA-N
MW529.38 g/mol
LogP2.53
Rot. Bonds3

About ethane;(1E)-1-(3-ethenyl-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-id-4-yl)buta-1,3-dien-2-amine;rutherfordium

ethane;(1E)-1-(3-ethenyl-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-id-4-yl)buta-1,3-dien-2-amine;rutherfordium (PubChem CID 155695018) has the molecular formula C15H24N3ORf- and a molecular weight of 529.38 g/mol. Its IUPAC name is ethane;(1E)-1-(3-ethenyl-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-id-4-yl)buta-1,3-dien-2-amine;rutherfordium.

Molecular Properties

Compound Nameethane;(1E)-1-(3-ethenyl-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-id-4-yl)buta-1,3-dien-2-amine;rutherfordium
PubChem CID155695018
Molecular FormulaC15H24N3ORf-
Molecular Weight529.38 g/mol
Exact Mass529.31
IUPAC Nameethane;(1E)-1-(3-ethenyl-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-id-4-yl)buta-1,3-dien-2-amine;rutherfordium
SMILESC=CC1=C(/C=C(/N)C=C)N2CC[N-]CC2CO1.CC.[Rf]
InChIInChI=1S/C13H18N3O.C2H6.Rf/c1-3-10(14)7-12-13(4-2)17-9-11-8-15-5-6-16(11)12;1-2;/h3-4,7,11H,1-2,5-6,8-9,14H2;1-2H3;/q-1;;/b10-7+;;
InChIKeyXSTGNFIDBLDHHC-WRQJSNHTSA-N
XLogP2.53
TPSA52.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.38
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(1E)-1-(3-ethenyl-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-id-4-yl)buta-1,3-dien-2-amine;rutherfordium?
The IUPAC name of ethane;(1E)-1-(3-ethenyl-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-id-4-yl)buta-1,3-dien-2-amine;rutherfordium (CID 155695018) is ethane;(1E)-1-(3-ethenyl-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-id-4-yl)buta-1,3-dien-2-amine;rutherfordium.
What is the SMILES notation for ethane;(1E)-1-(3-ethenyl-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-id-4-yl)buta-1,3-dien-2-amine;rutherfordium?
The canonical SMILES for ethane;(1E)-1-(3-ethenyl-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-id-4-yl)buta-1,3-dien-2-amine;rutherfordium is C=CC1=C(/C=C(/N)C=C)N2CC[N-]CC2CO1.CC.[Rf].
What is the InChIKey of ethane;(1E)-1-(3-ethenyl-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-id-4-yl)buta-1,3-dien-2-amine;rutherfordium?
The InChIKey is XSTGNFIDBLDHHC-WRQJSNHTSA-N. The full InChI is InChI=1S/C13H18N3O.C2H6.Rf/c1-3-10(14)7-12-13(4-2)17-9-11-8-15-5-6-16(11)12;1-2;/h3-4,7,11H,1-2,5-6,8-9,14H2;1-2H3;/q-1;;/b10-7+;;.
What are the key properties of ethane;(1E)-1-(3-ethenyl-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-id-4-yl)buta-1,3-dien-2-amine;rutherfordium?
ethane;(1E)-1-(3-ethenyl-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-id-4-yl)buta-1,3-dien-2-amine;rutherfordium has a molecular weight of 529.38 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1E)-1-(3-ethenyl-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-id-4-yl)buta-1,3-dien-2-amine;rutherfordium is sourced from PubChem (CID 155695018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).