4-(4-cyclopropylimidazol-1-yl)-N-[3-[4-[(2S)-3-methylbutan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridin-1-ium-1-amine

C24H28N7+ — CID 172739870

About 4-(4-cyclopropylimidazol-1-yl)-N-[3-[4-[(2S)-3-methylbutan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridin-1-ium-1-amine

4-(4-cyclopropylimidazol-1-yl)-N-[3-[4-[(2S)-3-methylbutan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridin-1-ium-1-amine (PubChem CID 172739870) has the molecular formula C24H28N7+ and a molecular weight of 414.54 g/mol. Its IUPAC name is 4-(4-cyclopropylimidazol-1-yl)-N-[3-[4-[(2S)-3-methylbutan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridin-1-ium-1-amine.

Molecular Properties

• Compound Name: 4-(4-cyclopropylimidazol-1-yl)-N-[3-[4-[(2S)-3-methylbutan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridin-1-ium-1-amine
• PubChem CID: 172739870
• Molecular Formula: C24H28N7+
• Molecular Weight: 414.54 g/mol
• Exact Mass: 414.24
• IUPAC Name: 4-(4-cyclopropylimidazol-1-yl)-N-[3-[4-[(2S)-3-methylbutan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridin-1-ium-1-amine
• SMILES: CC(C)[C@H](C)n1cnnc1-c1cccc(N[n+]2ccc(-n3cnc(C4CC4)c3)cc2)c1
• InChI: InChI=1S/C24H28N7/c1-17(2)18(3)31-16-26-27-24(31)20-5-4-6-21(13-20)28-30-11-9-22(10-12-30)29-14-23(25-15-29)19-7-8-19/h4-6,9-19,28H,7-8H2,1-3H3/q+1/t18-/m0/s1
• InChIKey: IYHYVLHOIVWKKM-SFHVURJKSA-N
• XLogP: 4.39
• TPSA: 64.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.54
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropylimidazol-1-yl)-N-[3-[4-[(2S)-3-methylbutan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridin-1-ium-1-amine?

The IUPAC name of 4-(4-cyclopropylimidazol-1-yl)-N-[3-[4-[(2S)-3-methylbutan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridin-1-ium-1-amine (CID 172739870) is 4-(4-cyclopropylimidazol-1-yl)-N-[3-[4-[(2S)-3-methylbutan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridin-1-ium-1-amine.

What is the SMILES notation for 4-(4-cyclopropylimidazol-1-yl)-N-[3-[4-[(2S)-3-methylbutan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridin-1-ium-1-amine?

The canonical SMILES for 4-(4-cyclopropylimidazol-1-yl)-N-[3-[4-[(2S)-3-methylbutan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridin-1-ium-1-amine is CC(C)[C@H](C)n1cnnc1-c1cccc(N[n+]2ccc(-n3cnc(C4CC4)c3)cc2)c1.

What is the InChIKey of 4-(4-cyclopropylimidazol-1-yl)-N-[3-[4-[(2S)-3-methylbutan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridin-1-ium-1-amine?

The InChIKey is IYHYVLHOIVWKKM-SFHVURJKSA-N. The full InChI is InChI=1S/C24H28N7/c1-17(2)18(3)31-16-26-27-24(31)20-5-4-6-21(13-20)28-30-11-9-22(10-12-30)29-14-23(25-15-29)19-7-8-19/h4-6,9-19,28H,7-8H2,1-3H3/q+1/t18-/m0/s1.

What are the key properties of 4-(4-cyclopropylimidazol-1-yl)-N-[3-[4-[(2S)-3-methylbutan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridin-1-ium-1-amine?

4-(4-cyclopropylimidazol-1-yl)-N-[3-[4-[(2S)-3-methylbutan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridin-1-ium-1-amine has a molecular weight of 414.54 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyclopropylimidazol-1-yl)-N-[3-[4-[(2S)-3-methylbutan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridin-1-ium-1-amine is sourced from PubChem (CID 172739870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).