1-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(1E,3E)-3-ethenylhexa-1,3-dienyl]piperidine;ethane;ethene;methanamine

C25H44N2 — CID 143025606

IUPAC1-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(1E,3E)-3-ethenylhexa-1,3-dienyl]piperidine;ethane;ethene;methanamine
SMILESC=C.C=CC(/C=C/C1CCN(CC2=CCCC=C2)CC1)=C\CC.CC.CN
InChIInChI=1S/C20H29N.C2H6.C2H4.CH5N/c1-3-8-18(4-2)11-12-19-13-15-21(16-14-19)17-20-9-6-5-7-10-20;3*1-2/h4,6,8-12,19H,2-3,5,7,13-17H2,1H3;1-2H3;1-2H2;2H2,1H3/b12-11+,18-8+;;;
InChIKeyGTHPFDBEKFBPPP-UAXWIWLASA-N
MW372.64 g/mol
LogP6.46
Rot. Bonds6

About 1-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(1E,3E)-3-ethenylhexa-1,3-dienyl]piperidine;ethane;ethene;methanamine

1-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(1E,3E)-3-ethenylhexa-1,3-dienyl]piperidine;ethane;ethene;methanamine (PubChem CID 143025606) has the molecular formula C25H44N2 and a molecular weight of 372.64 g/mol. Its IUPAC name is 1-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(1E,3E)-3-ethenylhexa-1,3-dienyl]piperidine;ethane;ethene;methanamine.

Molecular Properties

Compound Name1-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(1E,3E)-3-ethenylhexa-1,3-dienyl]piperidine;ethane;ethene;methanamine
PubChem CID143025606
Molecular FormulaC25H44N2
Molecular Weight372.64 g/mol
Exact Mass372.35
IUPAC Name1-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(1E,3E)-3-ethenylhexa-1,3-dienyl]piperidine;ethane;ethene;methanamine
SMILESC=C.C=CC(/C=C/C1CCN(CC2=CCCC=C2)CC1)=C\CC.CC.CN
InChIInChI=1S/C20H29N.C2H6.C2H4.CH5N/c1-3-8-18(4-2)11-12-19-13-15-21(16-14-19)17-20-9-6-5-7-10-20;3*1-2/h4,6,8-12,19H,2-3,5,7,13-17H2,1H3;1-2H3;1-2H2;2H2,1H3/b12-11+,18-8+;;;
InChIKeyGTHPFDBEKFBPPP-UAXWIWLASA-N
XLogP6.46
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.64
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 1-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(1E,3E)-3-ethenylhexa-1,3-dienyl]piperidine;ethane;ethene;methanamine?
The IUPAC name of 1-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(1E,3E)-3-ethenylhexa-1,3-dienyl]piperidine;ethane;ethene;methanamine (CID 143025606) is 1-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(1E,3E)-3-ethenylhexa-1,3-dienyl]piperidine;ethane;ethene;methanamine.
What is the SMILES notation for 1-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(1E,3E)-3-ethenylhexa-1,3-dienyl]piperidine;ethane;ethene;methanamine?
The canonical SMILES for 1-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(1E,3E)-3-ethenylhexa-1,3-dienyl]piperidine;ethane;ethene;methanamine is C=C.C=CC(/C=C/C1CCN(CC2=CCCC=C2)CC1)=C\CC.CC.CN.
What is the InChIKey of 1-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(1E,3E)-3-ethenylhexa-1,3-dienyl]piperidine;ethane;ethene;methanamine?
The InChIKey is GTHPFDBEKFBPPP-UAXWIWLASA-N. The full InChI is InChI=1S/C20H29N.C2H6.C2H4.CH5N/c1-3-8-18(4-2)11-12-19-13-15-21(16-14-19)17-20-9-6-5-7-10-20;3*1-2/h4,6,8-12,19H,2-3,5,7,13-17H2,1H3;1-2H3;1-2H2;2H2,1H3/b12-11+,18-8+;;;.
What are the key properties of 1-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(1E,3E)-3-ethenylhexa-1,3-dienyl]piperidine;ethane;ethene;methanamine?
1-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(1E,3E)-3-ethenylhexa-1,3-dienyl]piperidine;ethane;ethene;methanamine has a molecular weight of 372.64 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(1E,3E)-3-ethenylhexa-1,3-dienyl]piperidine;ethane;ethene;methanamine is sourced from PubChem (CID 143025606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).