N'-[(3E)-1-cyclohexa-1,5-dien-1-yl-3-ethenylhexa-3,5-dien-2-yl]methanediamine;ethene;2-methylbutane

C22H38N2 — CID 143507396

IUPACN'-[(3E)-1-cyclohexa-1,5-dien-1-yl-3-ethenylhexa-3,5-dien-2-yl]methanediamine;ethene;2-methylbutane
SMILESC=C.C=C/C=C(\C=C)C(CC1=CCCC=C1)NCN.CCC(C)C
InChIInChI=1S/C15H22N2.C5H12.C2H4/c1-3-8-14(4-2)15(17-12-16)11-13-9-6-5-7-10-13;1-4-5(2)3;1-2/h3-4,6,8-10,15,17H,1-2,5,7,11-12,16H2;5H,4H2,1-3H3;1-2H2/b14-8+;;
InChIKeyNYNQLVOBPZGNDC-JPMXUBAOSA-N
MW330.56 g/mol
LogP5.68
Rot. Bonds8

About N'-[(3E)-1-cyclohexa-1,5-dien-1-yl-3-ethenylhexa-3,5-dien-2-yl]methanediamine;ethene;2-methylbutane

N'-[(3E)-1-cyclohexa-1,5-dien-1-yl-3-ethenylhexa-3,5-dien-2-yl]methanediamine;ethene;2-methylbutane (PubChem CID 143507396) has the molecular formula C22H38N2 and a molecular weight of 330.56 g/mol. Its IUPAC name is N'-[(3E)-1-cyclohexa-1,5-dien-1-yl-3-ethenylhexa-3,5-dien-2-yl]methanediamine;ethene;2-methylbutane.

Molecular Properties

Compound NameN'-[(3E)-1-cyclohexa-1,5-dien-1-yl-3-ethenylhexa-3,5-dien-2-yl]methanediamine;ethene;2-methylbutane
PubChem CID143507396
Molecular FormulaC22H38N2
Molecular Weight330.56 g/mol
Exact Mass330.30
IUPAC NameN'-[(3E)-1-cyclohexa-1,5-dien-1-yl-3-ethenylhexa-3,5-dien-2-yl]methanediamine;ethene;2-methylbutane
SMILESC=C.C=C/C=C(\C=C)C(CC1=CCCC=C1)NCN.CCC(C)C
InChIInChI=1S/C15H22N2.C5H12.C2H4/c1-3-8-14(4-2)15(17-12-16)11-13-9-6-5-7-10-13;1-4-5(2)3;1-2/h3-4,6,8-10,15,17H,1-2,5,7,11-12,16H2;5H,4H2,1-3H3;1-2H2/b14-8+;;
InChIKeyNYNQLVOBPZGNDC-JPMXUBAOSA-N
XLogP5.68
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.56
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(3E)-1-cyclohexa-1,5-dien-1-yl-3-ethenylhexa-3,5-dien-2-yl]methanediamine;ethene;2-methylbutane?
The IUPAC name of N'-[(3E)-1-cyclohexa-1,5-dien-1-yl-3-ethenylhexa-3,5-dien-2-yl]methanediamine;ethene;2-methylbutane (CID 143507396) is N'-[(3E)-1-cyclohexa-1,5-dien-1-yl-3-ethenylhexa-3,5-dien-2-yl]methanediamine;ethene;2-methylbutane.
What is the SMILES notation for N'-[(3E)-1-cyclohexa-1,5-dien-1-yl-3-ethenylhexa-3,5-dien-2-yl]methanediamine;ethene;2-methylbutane?
The canonical SMILES for N'-[(3E)-1-cyclohexa-1,5-dien-1-yl-3-ethenylhexa-3,5-dien-2-yl]methanediamine;ethene;2-methylbutane is C=C.C=C/C=C(\C=C)C(CC1=CCCC=C1)NCN.CCC(C)C.
What is the InChIKey of N'-[(3E)-1-cyclohexa-1,5-dien-1-yl-3-ethenylhexa-3,5-dien-2-yl]methanediamine;ethene;2-methylbutane?
The InChIKey is NYNQLVOBPZGNDC-JPMXUBAOSA-N. The full InChI is InChI=1S/C15H22N2.C5H12.C2H4/c1-3-8-14(4-2)15(17-12-16)11-13-9-6-5-7-10-13;1-4-5(2)3;1-2/h3-4,6,8-10,15,17H,1-2,5,7,11-12,16H2;5H,4H2,1-3H3;1-2H2/b14-8+;;.
What are the key properties of N'-[(3E)-1-cyclohexa-1,5-dien-1-yl-3-ethenylhexa-3,5-dien-2-yl]methanediamine;ethene;2-methylbutane?
N'-[(3E)-1-cyclohexa-1,5-dien-1-yl-3-ethenylhexa-3,5-dien-2-yl]methanediamine;ethene;2-methylbutane has a molecular weight of 330.56 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3E)-1-cyclohexa-1,5-dien-1-yl-3-ethenylhexa-3,5-dien-2-yl]methanediamine;ethene;2-methylbutane is sourced from PubChem (CID 143507396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).