ethane;6,7,12,13-tetrahydropyrido[1,2-c][3]benzazocin-5-ium

C19H28N+ — CID 167702803

IUPACethane;6,7,12,13-tetrahydropyrido[1,2-c][3]benzazocin-5-ium
SMILESCC.CC.c1ccc2c(c1)CCc1cccc[n+]1CC2
InChIInChI=1S/C15H16N.2C2H6/c1-2-6-14-10-12-16-11-4-3-7-15(16)9-8-13(14)5-1;2*1-2/h1-7,11H,8-10,12H2;2*1-2H3/q+1;;
InChIKeyYQOUPIWMEPIUPT-UHFFFAOYSA-N
MW270.44 g/mol
LogP4.37
Rot. Bonds

About ethane;6,7,12,13-tetrahydropyrido[1,2-c][3]benzazocin-5-ium

ethane;6,7,12,13-tetrahydropyrido[1,2-c][3]benzazocin-5-ium (PubChem CID 167702803) has the molecular formula C19H28N+ and a molecular weight of 270.44 g/mol. Its IUPAC name is ethane;6,7,12,13-tetrahydropyrido[1,2-c][3]benzazocin-5-ium.

Molecular Properties

Compound Nameethane;6,7,12,13-tetrahydropyrido[1,2-c][3]benzazocin-5-ium
PubChem CID167702803
Molecular FormulaC19H28N+
Molecular Weight270.44 g/mol
Exact Mass270.22
IUPAC Nameethane;6,7,12,13-tetrahydropyrido[1,2-c][3]benzazocin-5-ium
SMILESCC.CC.c1ccc2c(c1)CCc1cccc[n+]1CC2
InChIInChI=1S/C15H16N.2C2H6/c1-2-6-14-10-12-16-11-4-3-7-15(16)9-8-13(14)5-1;2*1-2/h1-7,11H,8-10,12H2;2*1-2H3/q+1;;
InChIKeyYQOUPIWMEPIUPT-UHFFFAOYSA-N
XLogP4.37
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;6,7,12,13-tetrahydropyrido[1,2-c][3]benzazocin-5-ium?
The IUPAC name of ethane;6,7,12,13-tetrahydropyrido[1,2-c][3]benzazocin-5-ium (CID 167702803) is ethane;6,7,12,13-tetrahydropyrido[1,2-c][3]benzazocin-5-ium.
What is the SMILES notation for ethane;6,7,12,13-tetrahydropyrido[1,2-c][3]benzazocin-5-ium?
The canonical SMILES for ethane;6,7,12,13-tetrahydropyrido[1,2-c][3]benzazocin-5-ium is CC.CC.c1ccc2c(c1)CCc1cccc[n+]1CC2.
What is the InChIKey of ethane;6,7,12,13-tetrahydropyrido[1,2-c][3]benzazocin-5-ium?
The InChIKey is YQOUPIWMEPIUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N.2C2H6/c1-2-6-14-10-12-16-11-4-3-7-15(16)9-8-13(14)5-1;2*1-2/h1-7,11H,8-10,12H2;2*1-2H3/q+1;;.
What are the key properties of ethane;6,7,12,13-tetrahydropyrido[1,2-c][3]benzazocin-5-ium?
ethane;6,7,12,13-tetrahydropyrido[1,2-c][3]benzazocin-5-ium has a molecular weight of 270.44 g/mol, XLogP of 4.37, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6,7,12,13-tetrahydropyrido[1,2-c][3]benzazocin-5-ium is sourced from PubChem (CID 167702803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).