3-[2-[2-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)ethyl]-1H-1,2,4-triazole-2,4-diium-4-yl]propan-1-amine

C16H36N6+4 — CID 20689033

IUPAC3-[2-[2-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)ethyl]-1H-1,2,4-triazole-2,4-diium-4-yl]propan-1-amine
SMILESCC(C)[N+]1(C)CC[N+](C)(CC[n+]2c[n+](CCCN)c[nH]2)CC1
InChIInChI=1S/C16H35N6/c1-16(2)22(4)12-10-21(3,11-13-22)9-8-20-15-19(14-18-20)7-5-6-17/h14-16H,5-13,17H2,1-4H3/q+3/p+1
InChIKeyHKWRJKCXPCNYMM-UHFFFAOYSA-O
MW312.51 g/mol
LogP-0.75
Rot. Bonds7

About 3-[2-[2-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)ethyl]-1H-1,2,4-triazole-2,4-diium-4-yl]propan-1-amine

3-[2-[2-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)ethyl]-1H-1,2,4-triazole-2,4-diium-4-yl]propan-1-amine (PubChem CID 20689033) has the molecular formula C16H36N6+4 and a molecular weight of 312.51 g/mol. Its IUPAC name is 3-[2-[2-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)ethyl]-1H-1,2,4-triazole-2,4-diium-4-yl]propan-1-amine.

Molecular Properties

Compound Name3-[2-[2-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)ethyl]-1H-1,2,4-triazole-2,4-diium-4-yl]propan-1-amine
PubChem CID20689033
Molecular FormulaC16H36N6+4
Molecular Weight312.51 g/mol
Exact Mass312.30
IUPAC Name3-[2-[2-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)ethyl]-1H-1,2,4-triazole-2,4-diium-4-yl]propan-1-amine
SMILESCC(C)[N+]1(C)CC[N+](C)(CC[n+]2c[n+](CCCN)c[nH]2)CC1
InChIInChI=1S/C16H35N6/c1-16(2)22(4)12-10-21(3,11-13-22)9-8-20-15-19(14-18-20)7-5-6-17/h14-16H,5-13,17H2,1-4H3/q+3/p+1
InChIKeyHKWRJKCXPCNYMM-UHFFFAOYSA-O
XLogP-0.75
TPSA49.57 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.51
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-[2-[2-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)ethyl]-1H-1,2,4-triazole-2,4-diium-4-yl]propan-1-amine?
The IUPAC name of 3-[2-[2-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)ethyl]-1H-1,2,4-triazole-2,4-diium-4-yl]propan-1-amine (CID 20689033) is 3-[2-[2-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)ethyl]-1H-1,2,4-triazole-2,4-diium-4-yl]propan-1-amine.
What is the SMILES notation for 3-[2-[2-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)ethyl]-1H-1,2,4-triazole-2,4-diium-4-yl]propan-1-amine?
The canonical SMILES for 3-[2-[2-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)ethyl]-1H-1,2,4-triazole-2,4-diium-4-yl]propan-1-amine is CC(C)[N+]1(C)CC[N+](C)(CC[n+]2c[n+](CCCN)c[nH]2)CC1.
What is the InChIKey of 3-[2-[2-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)ethyl]-1H-1,2,4-triazole-2,4-diium-4-yl]propan-1-amine?
The InChIKey is HKWRJKCXPCNYMM-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H35N6/c1-16(2)22(4)12-10-21(3,11-13-22)9-8-20-15-19(14-18-20)7-5-6-17/h14-16H,5-13,17H2,1-4H3/q+3/p+1.
What are the key properties of 3-[2-[2-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)ethyl]-1H-1,2,4-triazole-2,4-diium-4-yl]propan-1-amine?
3-[2-[2-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)ethyl]-1H-1,2,4-triazole-2,4-diium-4-yl]propan-1-amine has a molecular weight of 312.51 g/mol, XLogP of -0.75, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)ethyl]-1H-1,2,4-triazole-2,4-diium-4-yl]propan-1-amine is sourced from PubChem (CID 20689033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).