3-[4-[3-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)propyl]-1,2,4-triazol-4-ium-1-yl]propan-1-amine

C17H37N6+3 — CID 20689035

IUPAC3-[4-[3-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)propyl]-1,2,4-triazol-4-ium-1-yl]propan-1-amine
SMILESCC(C)[N+]1(C)CC[N+](C)(CCC[n+]2cnn(CCCN)c2)CC1
InChIInChI=1S/C17H37N6/c1-17(2)23(4)13-11-22(3,12-14-23)10-6-8-20-15-19-21(16-20)9-5-7-18/h15-17H,5-14,18H2,1-4H3/q+3
InChIKeyNXXQMRCSTYADTI-UHFFFAOYSA-N
MW325.53 g/mol
LogP0.22
Rot. Bonds8

About 3-[4-[3-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)propyl]-1,2,4-triazol-4-ium-1-yl]propan-1-amine

3-[4-[3-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)propyl]-1,2,4-triazol-4-ium-1-yl]propan-1-amine (PubChem CID 20689035) has the molecular formula C17H37N6+3 and a molecular weight of 325.53 g/mol. Its IUPAC name is 3-[4-[3-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)propyl]-1,2,4-triazol-4-ium-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-[3-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)propyl]-1,2,4-triazol-4-ium-1-yl]propan-1-amine
PubChem CID20689035
Molecular FormulaC17H37N6+3
Molecular Weight325.53 g/mol
Exact Mass325.31
IUPAC Name3-[4-[3-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)propyl]-1,2,4-triazol-4-ium-1-yl]propan-1-amine
SMILESCC(C)[N+]1(C)CC[N+](C)(CCC[n+]2cnn(CCCN)c2)CC1
InChIInChI=1S/C17H37N6/c1-17(2)23(4)13-11-22(3,12-14-23)10-6-8-20-15-19-21(16-20)9-5-7-18/h15-17H,5-14,18H2,1-4H3/q+3
InChIKeyNXXQMRCSTYADTI-UHFFFAOYSA-N
XLogP0.22
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.53
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)propyl]-1,2,4-triazol-4-ium-1-yl]propan-1-amine?
The IUPAC name of 3-[4-[3-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)propyl]-1,2,4-triazol-4-ium-1-yl]propan-1-amine (CID 20689035) is 3-[4-[3-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)propyl]-1,2,4-triazol-4-ium-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-[3-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)propyl]-1,2,4-triazol-4-ium-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-[3-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)propyl]-1,2,4-triazol-4-ium-1-yl]propan-1-amine is CC(C)[N+]1(C)CC[N+](C)(CCC[n+]2cnn(CCCN)c2)CC1.
What is the InChIKey of 3-[4-[3-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)propyl]-1,2,4-triazol-4-ium-1-yl]propan-1-amine?
The InChIKey is NXXQMRCSTYADTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N6/c1-17(2)23(4)13-11-22(3,12-14-23)10-6-8-20-15-19-21(16-20)9-5-7-18/h15-17H,5-14,18H2,1-4H3/q+3.
What are the key properties of 3-[4-[3-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)propyl]-1,2,4-triazol-4-ium-1-yl]propan-1-amine?
3-[4-[3-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)propyl]-1,2,4-triazol-4-ium-1-yl]propan-1-amine has a molecular weight of 325.53 g/mol, XLogP of 0.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)propyl]-1,2,4-triazol-4-ium-1-yl]propan-1-amine is sourced from PubChem (CID 20689035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).