1-[(S)-(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium

C20H28N8+2 — CID 7424908

IUPAC1-[(S)-(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
SMILESCC(C)(C)n1nnnc1[C@H](c1cccnc1)[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C20H26N8/c1-20(2,3)28-19(23-24-25-28)18(16-7-6-9-21-15-16)27-13-11-26(12-14-27)17-8-4-5-10-22-17/h4-10,15,18H,11-14H2,1-3H3/p+2/t18-/m0/s1
InChIKeyPCCWZJQDIMBWAF-SFHVURJKSA-P
MW380.50 g/mol
LogP0.13
Rot. Bonds4

About 1-[(S)-(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium

1-[(S)-(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium (PubChem CID 7424908) has the molecular formula C20H28N8+2 and a molecular weight of 380.50 g/mol. Its IUPAC name is 1-[(S)-(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium.

Molecular Properties

Compound Name1-[(S)-(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
PubChem CID7424908
Molecular FormulaC20H28N8+2
Molecular Weight380.50 g/mol
Exact Mass380.24
IUPAC Name1-[(S)-(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
SMILESCC(C)(C)n1nnnc1[C@H](c1cccnc1)[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C20H26N8/c1-20(2,3)28-19(23-24-25-28)18(16-7-6-9-21-15-16)27-13-11-26(12-14-27)17-8-4-5-10-22-17/h4-10,15,18H,11-14H2,1-3H3/p+2/t18-/m0/s1
InChIKeyPCCWZJQDIMBWAF-SFHVURJKSA-P
XLogP0.13
TPSA78.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(S)-(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium with MolForge

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Related Compounds

1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 7242551
3-[(R)-(1-tert-butyltetrazol-5-yl)-piperidin-1-ylmethyl]pyridine
CID 1492586
1-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperidin-1-ium-4-carboxamide
CID 7384068
1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
CID 7384096
1-benzyl-4-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium
CID 7384065
1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-phenylpiperazin-1-ium
CID 7384196
1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium
CID 7384087
2-methyl-3-[(S)-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-pyridin-4-ylmethyl]-1H-indole
CID 6984660
1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
CID 7384148
1-(3-methoxyphenyl)-4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperazin-4-ium
CID 7384313
1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide
CID 7391332
1-(2-fluorophenyl)-4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-4-ium
CID 7387964

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium?
The IUPAC name of 1-[(S)-(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium (CID 7424908) is 1-[(S)-(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium.
What is the SMILES notation for 1-[(S)-(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium?
The canonical SMILES for 1-[(S)-(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium is CC(C)(C)n1nnnc1[C@H](c1cccnc1)[NH+]1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of 1-[(S)-(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium?
The InChIKey is PCCWZJQDIMBWAF-SFHVURJKSA-P. The full InChI is InChI=1S/C20H26N8/c1-20(2,3)28-19(23-24-25-28)18(16-7-6-9-21-15-16)27-13-11-26(12-14-27)17-8-4-5-10-22-17/h4-10,15,18H,11-14H2,1-3H3/p+2/t18-/m0/s1.
What are the key properties of 1-[(S)-(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium?
1-[(S)-(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium has a molecular weight of 380.50 g/mol, XLogP of 0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium is sourced from PubChem (CID 7424908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).