1-(3-azidopropyl)-1,4-dimethylpiperazin-1-ium

C9H20N5+ — CID 12966914

IUPAC1-(3-azidopropyl)-1,4-dimethylpiperazin-1-ium
SMILESCN1CC[N+](C)(CCCN=[N+]=[N-])CC1
InChIInChI=1S/C9H20N5/c1-13-5-8-14(2,9-6-13)7-3-4-11-12-10/h3-9H2,1-2H3/q+1
InChIKeyMXZJYPYYKRSJOQ-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.08
Rot. Bonds4

About 1-(3-azidopropyl)-1,4-dimethylpiperazin-1-ium

1-(3-azidopropyl)-1,4-dimethylpiperazin-1-ium (PubChem CID 12966914) has the molecular formula C9H20N5+ and a molecular weight of 198.29 g/mol. Its IUPAC name is 1-(3-azidopropyl)-1,4-dimethylpiperazin-1-ium.

Molecular Properties

Compound Name1-(3-azidopropyl)-1,4-dimethylpiperazin-1-ium
PubChem CID12966914
Molecular FormulaC9H20N5+
Molecular Weight198.29 g/mol
Exact Mass198.17
IUPAC Name1-(3-azidopropyl)-1,4-dimethylpiperazin-1-ium
SMILESCN1CC[N+](C)(CCCN=[N+]=[N-])CC1
InChIInChI=1S/C9H20N5/c1-13-5-8-14(2,9-6-13)7-3-4-11-12-10/h3-9H2,1-2H3/q+1
InChIKeyMXZJYPYYKRSJOQ-UHFFFAOYSA-N
XLogP1.08
TPSA52.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-(3-azidopropyl)-1,4-dimethylpiperazin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-azidopropyl)-1,4-dimethylpiperazin-1-ium?
The IUPAC name of 1-(3-azidopropyl)-1,4-dimethylpiperazin-1-ium (CID 12966914) is 1-(3-azidopropyl)-1,4-dimethylpiperazin-1-ium.
What is the SMILES notation for 1-(3-azidopropyl)-1,4-dimethylpiperazin-1-ium?
The canonical SMILES for 1-(3-azidopropyl)-1,4-dimethylpiperazin-1-ium is CN1CC[N+](C)(CCCN=[N+]=[N-])CC1.
What is the InChIKey of 1-(3-azidopropyl)-1,4-dimethylpiperazin-1-ium?
The InChIKey is MXZJYPYYKRSJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N5/c1-13-5-8-14(2,9-6-13)7-3-4-11-12-10/h3-9H2,1-2H3/q+1.
What are the key properties of 1-(3-azidopropyl)-1,4-dimethylpiperazin-1-ium?
1-(3-azidopropyl)-1,4-dimethylpiperazin-1-ium has a molecular weight of 198.29 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azidopropyl)-1,4-dimethylpiperazin-1-ium is sourced from PubChem (CID 12966914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).