1-methanidyl-4-(3-methoxypropyl)piperazin-1-ium

C9H20N2O — CID 140732911

IUPAC1-methanidyl-4-(3-methoxypropyl)piperazin-1-ium
SMILES[CH2-][NH+]1CCN(CCCOC)CC1
InChIInChI=1S/C9H20N2O/c1-10-5-7-11(8-6-10)4-3-9-12-2/h10H,1,3-9H2,2H3
InChIKeySADWJBOFMYIJOC-UHFFFAOYSA-N
MW172.27 g/mol
LogP-0.99
Rot. Bonds4

About 1-methanidyl-4-(3-methoxypropyl)piperazin-1-ium

1-methanidyl-4-(3-methoxypropyl)piperazin-1-ium (PubChem CID 140732911) has the molecular formula C9H20N2O and a molecular weight of 172.27 g/mol. Its IUPAC name is 1-methanidyl-4-(3-methoxypropyl)piperazin-1-ium.

Molecular Properties

Compound Name1-methanidyl-4-(3-methoxypropyl)piperazin-1-ium
PubChem CID140732911
Molecular FormulaC9H20N2O
Molecular Weight172.27 g/mol
Exact Mass172.16
IUPAC Name1-methanidyl-4-(3-methoxypropyl)piperazin-1-ium
SMILES[CH2-][NH+]1CCN(CCCOC)CC1
InChIInChI=1S/C9H20N2O/c1-10-5-7-11(8-6-10)4-3-9-12-2/h10H,1,3-9H2,2H3
InChIKeySADWJBOFMYIJOC-UHFFFAOYSA-N
XLogP-0.99
TPSA16.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methanidyl-4-(3-methoxypropyl)piperazin-1-ium?
The IUPAC name of 1-methanidyl-4-(3-methoxypropyl)piperazin-1-ium (CID 140732911) is 1-methanidyl-4-(3-methoxypropyl)piperazin-1-ium.
What is the SMILES notation for 1-methanidyl-4-(3-methoxypropyl)piperazin-1-ium?
The canonical SMILES for 1-methanidyl-4-(3-methoxypropyl)piperazin-1-ium is [CH2-][NH+]1CCN(CCCOC)CC1.
What is the InChIKey of 1-methanidyl-4-(3-methoxypropyl)piperazin-1-ium?
The InChIKey is SADWJBOFMYIJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O/c1-10-5-7-11(8-6-10)4-3-9-12-2/h10H,1,3-9H2,2H3.
What are the key properties of 1-methanidyl-4-(3-methoxypropyl)piperazin-1-ium?
1-methanidyl-4-(3-methoxypropyl)piperazin-1-ium has a molecular weight of 172.27 g/mol, XLogP of -0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methanidyl-4-(3-methoxypropyl)piperazin-1-ium is sourced from PubChem (CID 140732911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).