(Z)-1-[7-[2-(6-ethenyl-9-ethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]-2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl]-N-methylprop-1-en-1-amine

C35H36N3O+ — CID 170044064

IUPAC(Z)-1-[7-[2-(6-ethenyl-9-ethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]-2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl]-N-methylprop-1-en-1-amine
SMILESC=CC1C(CCc2ccc3c(oc4nc(C)ccc43)c2/C(=C/C)NC)c2cc(CC)ccc2-c2cccc[n+]21
InChIInChI=1S/C35H36N3O/c1-6-23-13-17-26-29(21-23)25(31(8-3)38-20-10-9-11-32(26)38)18-14-24-15-19-27-28-16-12-22(4)37-35(28)39-34(27)33(24)30(7-2)36-5/h7-13,15-17,19-21,25,31,36H,3,6,14,18H2,1-2,4-5H3/q+1/b30-7-
InChIKeyADRHMXRSJCKHAK-LJHUOYGSSA-N
MW514.69 g/mol
LogP7.84
Rot. Bonds7

About (Z)-1-[7-[2-(6-ethenyl-9-ethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]-2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl]-N-methylprop-1-en-1-amine

(Z)-1-[7-[2-(6-ethenyl-9-ethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]-2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl]-N-methylprop-1-en-1-amine (PubChem CID 170044064) has the molecular formula C35H36N3O+ and a molecular weight of 514.69 g/mol. Its IUPAC name is (Z)-1-[7-[2-(6-ethenyl-9-ethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]-2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl]-N-methylprop-1-en-1-amine.

Molecular Properties

Compound Name(Z)-1-[7-[2-(6-ethenyl-9-ethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]-2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl]-N-methylprop-1-en-1-amine
PubChem CID170044064
Molecular FormulaC35H36N3O+
Molecular Weight514.69 g/mol
Exact Mass514.29
IUPAC Name(Z)-1-[7-[2-(6-ethenyl-9-ethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]-2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl]-N-methylprop-1-en-1-amine
SMILESC=CC1C(CCc2ccc3c(oc4nc(C)ccc43)c2/C(=C/C)NC)c2cc(CC)ccc2-c2cccc[n+]21
InChIInChI=1S/C35H36N3O/c1-6-23-13-17-26-29(21-23)25(31(8-3)38-20-10-9-11-32(26)38)18-14-24-15-19-27-28-16-12-22(4)37-35(28)39-34(27)33(24)30(7-2)36-5/h7-13,15-17,19-21,25,31,36H,3,6,14,18H2,1-2,4-5H3/q+1/b30-7-
InChIKeyADRHMXRSJCKHAK-LJHUOYGSSA-N
XLogP7.84
TPSA41.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.69
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (Z)-1-[7-[2-(6-ethenyl-9-ethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]-2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl]-N-methylprop-1-en-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[7-[2-(6-ethenyl-9-ethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]-2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl]-N-methylprop-1-en-1-amine?
The IUPAC name of (Z)-1-[7-[2-(6-ethenyl-9-ethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]-2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl]-N-methylprop-1-en-1-amine (CID 170044064) is (Z)-1-[7-[2-(6-ethenyl-9-ethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]-2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl]-N-methylprop-1-en-1-amine.
What is the SMILES notation for (Z)-1-[7-[2-(6-ethenyl-9-ethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]-2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl]-N-methylprop-1-en-1-amine?
The canonical SMILES for (Z)-1-[7-[2-(6-ethenyl-9-ethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]-2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl]-N-methylprop-1-en-1-amine is C=CC1C(CCc2ccc3c(oc4nc(C)ccc43)c2/C(=C/C)NC)c2cc(CC)ccc2-c2cccc[n+]21.
What is the InChIKey of (Z)-1-[7-[2-(6-ethenyl-9-ethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]-2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl]-N-methylprop-1-en-1-amine?
The InChIKey is ADRHMXRSJCKHAK-LJHUOYGSSA-N. The full InChI is InChI=1S/C35H36N3O/c1-6-23-13-17-26-29(21-23)25(31(8-3)38-20-10-9-11-32(26)38)18-14-24-15-19-27-28-16-12-22(4)37-35(28)39-34(27)33(24)30(7-2)36-5/h7-13,15-17,19-21,25,31,36H,3,6,14,18H2,1-2,4-5H3/q+1/b30-7-.
What are the key properties of (Z)-1-[7-[2-(6-ethenyl-9-ethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]-2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl]-N-methylprop-1-en-1-amine?
(Z)-1-[7-[2-(6-ethenyl-9-ethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]-2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl]-N-methylprop-1-en-1-amine has a molecular weight of 514.69 g/mol, XLogP of 7.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[7-[2-(6-ethenyl-9-ethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]-2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl]-N-methylprop-1-en-1-amine is sourced from PubChem (CID 170044064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).