1-(2,3-dimethylphenyl)-4-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium

C21H29N6O+ — CID 7304028

About 1-(2,3-dimethylphenyl)-4-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium

1-(2,3-dimethylphenyl)-4-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium (PubChem CID 7304028) has the molecular formula C21H29N6O+ and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium.

Molecular Properties

• Compound Name: 1-(2,3-dimethylphenyl)-4-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium
• PubChem CID: 7304028
• Molecular Formula: C21H29N6O+
• Molecular Weight: 381.50 g/mol
• Exact Mass: 381.24
• IUPAC Name: 1-(2,3-dimethylphenyl)-4-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium
• SMILES: CC[C@@H](c1nnnn1Cc1ccco1)[NH+]1CCN(c2cccc(C)c2C)CC1
• InChI: InChI=1S/C21H28N6O/c1-4-19(21-22-23-24-27(21)15-18-8-6-14-28-18)25-10-12-26(13-11-25)20-9-5-7-16(2)17(20)3/h5-9,14,19H,4,10-13,15H2,1-3H3/p+1/t19-/m0/s1
• InChIKey: GDGXUIOUHDJRNG-IBGZPJMESA-O
• XLogP: 1.79
• TPSA: 64.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.50
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-4-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium?

The IUPAC name of 1-(2,3-dimethylphenyl)-4-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium (CID 7304028) is 1-(2,3-dimethylphenyl)-4-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium.

What is the SMILES notation for 1-(2,3-dimethylphenyl)-4-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium?

The canonical SMILES for 1-(2,3-dimethylphenyl)-4-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium is CC[C@@H](c1nnnn1Cc1ccco1)[NH+]1CCN(c2cccc(C)c2C)CC1.

What is the InChIKey of 1-(2,3-dimethylphenyl)-4-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium?

The InChIKey is GDGXUIOUHDJRNG-IBGZPJMESA-O. The full InChI is InChI=1S/C21H28N6O/c1-4-19(21-22-23-24-27(21)15-18-8-6-14-28-18)25-10-12-26(13-11-25)20-9-5-7-16(2)17(20)3/h5-9,14,19H,4,10-13,15H2,1-3H3/p+1/t19-/m0/s1.

What are the key properties of 1-(2,3-dimethylphenyl)-4-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium?

1-(2,3-dimethylphenyl)-4-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium has a molecular weight of 381.50 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dimethylphenyl)-4-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium is sourced from PubChem (CID 7304028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).