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

C10H20F3N5O3S — CID 12966913

IUPAC1-(3-azidopropyl)-1,4-dimethylpiperazin-1-ium;trifluoromethanesulfonate
SMILESCN1CC[N+](C)(CCCN=[N+]=[N-])CC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H20N5.CHF3O3S/c1-13-5-8-14(2,9-6-13)7-3-4-11-12-10;2-1(3,4)8(5,6)7/h3-9H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyYOKGDRMAQIBCIA-UHFFFAOYSA-M
MW347.36 g/mol
LogP1.13
Rot. Bonds4

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

1-(3-azidopropyl)-1,4-dimethylpiperazin-1-ium;trifluoromethanesulfonate (PubChem CID 12966913) has the molecular formula C10H20F3N5O3S and a molecular weight of 347.36 g/mol. Its IUPAC name is 1-(3-azidopropyl)-1,4-dimethylpiperazin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(3-azidopropyl)-1,4-dimethylpiperazin-1-ium;trifluoromethanesulfonate
PubChem CID12966913
Molecular FormulaC10H20F3N5O3S
Molecular Weight347.36 g/mol
Exact Mass347.12
IUPAC Name1-(3-azidopropyl)-1,4-dimethylpiperazin-1-ium;trifluoromethanesulfonate
SMILESCN1CC[N+](C)(CCCN=[N+]=[N-])CC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H20N5.CHF3O3S/c1-13-5-8-14(2,9-6-13)7-3-4-11-12-10;2-1(3,4)8(5,6)7/h3-9H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyYOKGDRMAQIBCIA-UHFFFAOYSA-M
XLogP1.13
TPSA109.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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;trifluoromethanesulfonate?
The IUPAC name of 1-(3-azidopropyl)-1,4-dimethylpiperazin-1-ium;trifluoromethanesulfonate (CID 12966913) is 1-(3-azidopropyl)-1,4-dimethylpiperazin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-(3-azidopropyl)-1,4-dimethylpiperazin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-(3-azidopropyl)-1,4-dimethylpiperazin-1-ium;trifluoromethanesulfonate is CN1CC[N+](C)(CCCN=[N+]=[N-])CC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-(3-azidopropyl)-1,4-dimethylpiperazin-1-ium;trifluoromethanesulfonate?
The InChIKey is YOKGDRMAQIBCIA-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20N5.CHF3O3S/c1-13-5-8-14(2,9-6-13)7-3-4-11-12-10;2-1(3,4)8(5,6)7/h3-9H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-(3-azidopropyl)-1,4-dimethylpiperazin-1-ium;trifluoromethanesulfonate?
1-(3-azidopropyl)-1,4-dimethylpiperazin-1-ium;trifluoromethanesulfonate has a molecular weight of 347.36 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azidopropyl)-1,4-dimethylpiperazin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 12966913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).