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

C9H20BrN5 — CID 22457524

IUPAC1-(3-azidopropyl)-1,4-dimethylpiperazin-1-ium bromide
SMILESCN1CC[N+](C)(CCCN=[N+]=[N-])CC1.[Br-]
InChIInChI=1S/C9H20N5.BrH/c1-13-5-8-14(2,9-6-13)7-3-4-11-12-10;/h3-9H2,1-2H3;1H/q+1;/p-1
InChIKeyALIBSYORGPRNEE-UHFFFAOYSA-M
MW278.20 g/mol
LogP-1.92
Rot. Bonds4

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

1-(3-azidopropyl)-1,4-dimethylpiperazin-1-ium bromide (PubChem CID 22457524) has the molecular formula C9H20BrN5 and a molecular weight of 278.20 g/mol. Its IUPAC name is 1-(3-azidopropyl)-1,4-dimethylpiperazin-1-ium bromide.

Molecular Properties

Compound Name1-(3-azidopropyl)-1,4-dimethylpiperazin-1-ium bromide
PubChem CID22457524
Molecular FormulaC9H20BrN5
Molecular Weight278.20 g/mol
Exact Mass277.09
IUPAC Name1-(3-azidopropyl)-1,4-dimethylpiperazin-1-ium bromide
SMILESCN1CC[N+](C)(CCCN=[N+]=[N-])CC1.[Br-]
InChIInChI=1S/C9H20N5.BrH/c1-13-5-8-14(2,9-6-13)7-3-4-11-12-10;/h3-9H2,1-2H3;1H/q+1;/p-1
InChIKeyALIBSYORGPRNEE-UHFFFAOYSA-M
XLogP-1.92
TPSA52.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.20
LogP ≤ 5-1.92
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-azidopropyl)-1,4-dimethylpiperazin-1-ium bromide?
The IUPAC name of 1-(3-azidopropyl)-1,4-dimethylpiperazin-1-ium bromide (CID 22457524) is 1-(3-azidopropyl)-1,4-dimethylpiperazin-1-ium bromide.
What is the SMILES notation for 1-(3-azidopropyl)-1,4-dimethylpiperazin-1-ium bromide?
The canonical SMILES for 1-(3-azidopropyl)-1,4-dimethylpiperazin-1-ium bromide is CN1CC[N+](C)(CCCN=[N+]=[N-])CC1.[Br-].
What is the InChIKey of 1-(3-azidopropyl)-1,4-dimethylpiperazin-1-ium bromide?
The InChIKey is ALIBSYORGPRNEE-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20N5.BrH/c1-13-5-8-14(2,9-6-13)7-3-4-11-12-10;/h3-9H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(3-azidopropyl)-1,4-dimethylpiperazin-1-ium bromide?
1-(3-azidopropyl)-1,4-dimethylpiperazin-1-ium bromide has a molecular weight of 278.20 g/mol, XLogP of -1.92, 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 bromide is sourced from PubChem (CID 22457524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).