ethane;N-[4-[(3E,5E,7E)-4-ethenyl-6-ethyl-7-methylnona-1,3,5,7-tetraen-5-yl]-2-methanimidoylphenyl]oxan-2-amine

C28H40N2O — CID 145199940

IUPACethane;N-[4-[(3E,5E,7E)-4-ethenyl-6-ethyl-7-methylnona-1,3,5,7-tetraen-5-yl]-2-methanimidoylphenyl]oxan-2-amine
SMILESCC.[H]/N=C/c1cc(C(/C(C=C)=C/C=C)=C(CC)/C(C)=C/C)ccc1NC1CCCCO1
InChIInChI=1S/C26H34N2O.C2H6/c1-6-12-20(8-3)26(23(9-4)19(5)7-2)21-14-15-24(22(17-21)18-27)28-25-13-10-11-16-29-25;1-2/h6-8,12,14-15,17-18,25,27-28H,1,3,9-11,13,16H2,2,4-5H3;1-2H3/b19-7+,20-12+,26-23+,27-18+;
InChIKeyMSAHWEYGLXCVFB-QWKMCBDRSA-N
MW420.64 g/mol
LogP8.08
Rot. Bonds9

About ethane;N-[4-[(3E,5E,7E)-4-ethenyl-6-ethyl-7-methylnona-1,3,5,7-tetraen-5-yl]-2-methanimidoylphenyl]oxan-2-amine

ethane;N-[4-[(3E,5E,7E)-4-ethenyl-6-ethyl-7-methylnona-1,3,5,7-tetraen-5-yl]-2-methanimidoylphenyl]oxan-2-amine (PubChem CID 145199940) has the molecular formula C28H40N2O and a molecular weight of 420.64 g/mol. Its IUPAC name is ethane;N-[4-[(3E,5E,7E)-4-ethenyl-6-ethyl-7-methylnona-1,3,5,7-tetraen-5-yl]-2-methanimidoylphenyl]oxan-2-amine.

Molecular Properties

Compound Nameethane;N-[4-[(3E,5E,7E)-4-ethenyl-6-ethyl-7-methylnona-1,3,5,7-tetraen-5-yl]-2-methanimidoylphenyl]oxan-2-amine
PubChem CID145199940
Molecular FormulaC28H40N2O
Molecular Weight420.64 g/mol
Exact Mass420.31
IUPAC Nameethane;N-[4-[(3E,5E,7E)-4-ethenyl-6-ethyl-7-methylnona-1,3,5,7-tetraen-5-yl]-2-methanimidoylphenyl]oxan-2-amine
SMILESCC.[H]/N=C/c1cc(C(/C(C=C)=C/C=C)=C(CC)/C(C)=C/C)ccc1NC1CCCCO1
InChIInChI=1S/C26H34N2O.C2H6/c1-6-12-20(8-3)26(23(9-4)19(5)7-2)21-14-15-24(22(17-21)18-27)28-25-13-10-11-16-29-25;1-2/h6-8,12,14-15,17-18,25,27-28H,1,3,9-11,13,16H2,2,4-5H3;1-2H3/b19-7+,20-12+,26-23+,27-18+;
InChIKeyMSAHWEYGLXCVFB-QWKMCBDRSA-N
XLogP8.08
TPSA45.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.64
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[4-[(3E,5E,7E)-4-ethenyl-6-ethyl-7-methylnona-1,3,5,7-tetraen-5-yl]-2-methanimidoylphenyl]oxan-2-amine?
The IUPAC name of ethane;N-[4-[(3E,5E,7E)-4-ethenyl-6-ethyl-7-methylnona-1,3,5,7-tetraen-5-yl]-2-methanimidoylphenyl]oxan-2-amine (CID 145199940) is ethane;N-[4-[(3E,5E,7E)-4-ethenyl-6-ethyl-7-methylnona-1,3,5,7-tetraen-5-yl]-2-methanimidoylphenyl]oxan-2-amine.
What is the SMILES notation for ethane;N-[4-[(3E,5E,7E)-4-ethenyl-6-ethyl-7-methylnona-1,3,5,7-tetraen-5-yl]-2-methanimidoylphenyl]oxan-2-amine?
The canonical SMILES for ethane;N-[4-[(3E,5E,7E)-4-ethenyl-6-ethyl-7-methylnona-1,3,5,7-tetraen-5-yl]-2-methanimidoylphenyl]oxan-2-amine is CC.[H]/N=C/c1cc(C(/C(C=C)=C/C=C)=C(CC)/C(C)=C/C)ccc1NC1CCCCO1.
What is the InChIKey of ethane;N-[4-[(3E,5E,7E)-4-ethenyl-6-ethyl-7-methylnona-1,3,5,7-tetraen-5-yl]-2-methanimidoylphenyl]oxan-2-amine?
The InChIKey is MSAHWEYGLXCVFB-QWKMCBDRSA-N. The full InChI is InChI=1S/C26H34N2O.C2H6/c1-6-12-20(8-3)26(23(9-4)19(5)7-2)21-14-15-24(22(17-21)18-27)28-25-13-10-11-16-29-25;1-2/h6-8,12,14-15,17-18,25,27-28H,1,3,9-11,13,16H2,2,4-5H3;1-2H3/b19-7+,20-12+,26-23+,27-18+;.
What are the key properties of ethane;N-[4-[(3E,5E,7E)-4-ethenyl-6-ethyl-7-methylnona-1,3,5,7-tetraen-5-yl]-2-methanimidoylphenyl]oxan-2-amine?
ethane;N-[4-[(3E,5E,7E)-4-ethenyl-6-ethyl-7-methylnona-1,3,5,7-tetraen-5-yl]-2-methanimidoylphenyl]oxan-2-amine has a molecular weight of 420.64 g/mol, XLogP of 8.08, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[4-[(3E,5E,7E)-4-ethenyl-6-ethyl-7-methylnona-1,3,5,7-tetraen-5-yl]-2-methanimidoylphenyl]oxan-2-amine is sourced from PubChem (CID 145199940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).