ethane;methane;(7E)-7-[(3Z,5Z)-1-(4-methylpiperidin-1-yl)octa-3,5-dienyl]-3,6-dihydroazocine

C25H46N2 — CID 143637234

IUPACethane;methane;(7E)-7-[(3Z,5Z)-1-(4-methylpiperidin-1-yl)octa-3,5-dienyl]-3,6-dihydroazocine
SMILESC.C.CC.CC/C=C\C=C/CC(/C1=C/N=C\CC=CC1)N1CCC(C)CC1
InChIInChI=1S/C21H32N2.C2H6.2CH4/c1-3-4-5-6-9-12-21(23-16-13-19(2)14-17-23)20-11-8-7-10-15-22-18-20;1-2;;/h4-9,15,18-19,21H,3,10-14,16-17H2,1-2H3;1-2H3;2*1H4/b5-4-,8-7?,9-6-,20-18+,22-15-;;;
InChIKeyRRHVYRBKNQARBU-SDFZNICASA-N
MW374.66 g/mol
LogP7.60
Rot. Bonds6

About ethane;methane;(7E)-7-[(3Z,5Z)-1-(4-methylpiperidin-1-yl)octa-3,5-dienyl]-3,6-dihydroazocine

ethane;methane;(7E)-7-[(3Z,5Z)-1-(4-methylpiperidin-1-yl)octa-3,5-dienyl]-3,6-dihydroazocine (PubChem CID 143637234) has the molecular formula C25H46N2 and a molecular weight of 374.66 g/mol. Its IUPAC name is ethane;methane;(7E)-7-[(3Z,5Z)-1-(4-methylpiperidin-1-yl)octa-3,5-dienyl]-3,6-dihydroazocine.

Molecular Properties

Compound Nameethane;methane;(7E)-7-[(3Z,5Z)-1-(4-methylpiperidin-1-yl)octa-3,5-dienyl]-3,6-dihydroazocine
PubChem CID143637234
Molecular FormulaC25H46N2
Molecular Weight374.66 g/mol
Exact Mass374.37
IUPAC Nameethane;methane;(7E)-7-[(3Z,5Z)-1-(4-methylpiperidin-1-yl)octa-3,5-dienyl]-3,6-dihydroazocine
SMILESC.C.CC.CC/C=C\C=C/CC(/C1=C/N=C\CC=CC1)N1CCC(C)CC1
InChIInChI=1S/C21H32N2.C2H6.2CH4/c1-3-4-5-6-9-12-21(23-16-13-19(2)14-17-23)20-11-8-7-10-15-22-18-20;1-2;;/h4-9,15,18-19,21H,3,10-14,16-17H2,1-2H3;1-2H3;2*1H4/b5-4-,8-7?,9-6-,20-18+,22-15-;;;
InChIKeyRRHVYRBKNQARBU-SDFZNICASA-N
XLogP7.60
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.66
LogP ≤ 57.60
H-Bond Donors ≤ 50
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 ethane;methane;(7E)-7-[(3Z,5Z)-1-(4-methylpiperidin-1-yl)octa-3,5-dienyl]-3,6-dihydroazocine?
The IUPAC name of ethane;methane;(7E)-7-[(3Z,5Z)-1-(4-methylpiperidin-1-yl)octa-3,5-dienyl]-3,6-dihydroazocine (CID 143637234) is ethane;methane;(7E)-7-[(3Z,5Z)-1-(4-methylpiperidin-1-yl)octa-3,5-dienyl]-3,6-dihydroazocine.
What is the SMILES notation for ethane;methane;(7E)-7-[(3Z,5Z)-1-(4-methylpiperidin-1-yl)octa-3,5-dienyl]-3,6-dihydroazocine?
The canonical SMILES for ethane;methane;(7E)-7-[(3Z,5Z)-1-(4-methylpiperidin-1-yl)octa-3,5-dienyl]-3,6-dihydroazocine is C.C.CC.CC/C=C\C=C/CC(/C1=C/N=C\CC=CC1)N1CCC(C)CC1.
What is the InChIKey of ethane;methane;(7E)-7-[(3Z,5Z)-1-(4-methylpiperidin-1-yl)octa-3,5-dienyl]-3,6-dihydroazocine?
The InChIKey is RRHVYRBKNQARBU-SDFZNICASA-N. The full InChI is InChI=1S/C21H32N2.C2H6.2CH4/c1-3-4-5-6-9-12-21(23-16-13-19(2)14-17-23)20-11-8-7-10-15-22-18-20;1-2;;/h4-9,15,18-19,21H,3,10-14,16-17H2,1-2H3;1-2H3;2*1H4/b5-4-,8-7?,9-6-,20-18+,22-15-;;;.
What are the key properties of ethane;methane;(7E)-7-[(3Z,5Z)-1-(4-methylpiperidin-1-yl)octa-3,5-dienyl]-3,6-dihydroazocine?
ethane;methane;(7E)-7-[(3Z,5Z)-1-(4-methylpiperidin-1-yl)octa-3,5-dienyl]-3,6-dihydroazocine has a molecular weight of 374.66 g/mol, XLogP of 7.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;(7E)-7-[(3Z,5Z)-1-(4-methylpiperidin-1-yl)octa-3,5-dienyl]-3,6-dihydroazocine is sourced from PubChem (CID 143637234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).