(6Z)-6-deuterio-1-methyl-2,3,4,5-tetrahydroazocin-1-ium

C8H14N+ — CID 59063404

IUPAC(6Z)-6-deuterio-1-methyl-2,3,4,5-tetrahydroazocin-1-ium
SMILES[2H]/C1=C/C=[N+](/C)CCCC1
InChIInChI=1S/C8H14N/c1-9-7-5-3-2-4-6-8-9/h3,5,7H,2,4,6,8H2,1H3/q+1/b5-3-,9-7-/i3D
InChIKeyRXABZHJZVPJCQL-DJJYAGBMSA-N
MW125.21 g/mol
LogP1.44
Rot. Bonds

About (6Z)-6-deuterio-1-methyl-2,3,4,5-tetrahydroazocin-1-ium

(6Z)-6-deuterio-1-methyl-2,3,4,5-tetrahydroazocin-1-ium (PubChem CID 59063404) has the molecular formula C8H14N+ and a molecular weight of 125.21 g/mol. Its IUPAC name is (6Z)-6-deuterio-1-methyl-2,3,4,5-tetrahydroazocin-1-ium.

Molecular Properties

Compound Name(6Z)-6-deuterio-1-methyl-2,3,4,5-tetrahydroazocin-1-ium
PubChem CID59063404
Molecular FormulaC8H14N+
Molecular Weight125.21 g/mol
Exact Mass125.12
IUPAC Name(6Z)-6-deuterio-1-methyl-2,3,4,5-tetrahydroazocin-1-ium
SMILES[2H]/C1=C/C=[N+](/C)CCCC1
InChIInChI=1S/C8H14N/c1-9-7-5-3-2-4-6-8-9/h3,5,7H,2,4,6,8H2,1H3/q+1/b5-3-,9-7-/i3D
InChIKeyRXABZHJZVPJCQL-DJJYAGBMSA-N
XLogP1.44
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.21
LogP ≤ 51.44
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 (6Z)-6-deuterio-1-methyl-2,3,4,5-tetrahydroazocin-1-ium?
The IUPAC name of (6Z)-6-deuterio-1-methyl-2,3,4,5-tetrahydroazocin-1-ium (CID 59063404) is (6Z)-6-deuterio-1-methyl-2,3,4,5-tetrahydroazocin-1-ium.
What is the SMILES notation for (6Z)-6-deuterio-1-methyl-2,3,4,5-tetrahydroazocin-1-ium?
The canonical SMILES for (6Z)-6-deuterio-1-methyl-2,3,4,5-tetrahydroazocin-1-ium is [2H]/C1=C/C=[N+](/C)CCCC1.
What is the InChIKey of (6Z)-6-deuterio-1-methyl-2,3,4,5-tetrahydroazocin-1-ium?
The InChIKey is RXABZHJZVPJCQL-DJJYAGBMSA-N. The full InChI is InChI=1S/C8H14N/c1-9-7-5-3-2-4-6-8-9/h3,5,7H,2,4,6,8H2,1H3/q+1/b5-3-,9-7-/i3D.
What are the key properties of (6Z)-6-deuterio-1-methyl-2,3,4,5-tetrahydroazocin-1-ium?
(6Z)-6-deuterio-1-methyl-2,3,4,5-tetrahydroazocin-1-ium has a molecular weight of 125.21 g/mol, XLogP of 1.44, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-deuterio-1-methyl-2,3,4,5-tetrahydroazocin-1-ium is sourced from PubChem (CID 59063404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).