1-[(1S)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-4-methylpiperazine-1,4-diium

C14H28N6+2 — CID 7140709

IUPAC1-[(1S)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-4-methylpiperazine-1,4-diium
SMILESC[C@@H](c1nnnn1C1CCCCC1)[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C14H26N6/c1-12(19-10-8-18(2)9-11-19)14-15-16-17-20(14)13-6-4-3-5-7-13/h12-13H,3-11H2,1-2H3/p+2/t12-/m0/s1
InChIKeyCNMNUQSFECXAJE-LBPRGKRZSA-P
MW280.42 g/mol
LogP-1.35
Rot. Bonds3

About 1-[(1S)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-4-methylpiperazine-1,4-diium

1-[(1S)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-4-methylpiperazine-1,4-diium (PubChem CID 7140709) has the molecular formula C14H28N6+2 and a molecular weight of 280.42 g/mol. Its IUPAC name is 1-[(1S)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-4-methylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[(1S)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-4-methylpiperazine-1,4-diium
PubChem CID7140709
Molecular FormulaC14H28N6+2
Molecular Weight280.42 g/mol
Exact Mass280.24
IUPAC Name1-[(1S)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-4-methylpiperazine-1,4-diium
SMILESC[C@@H](c1nnnn1C1CCCCC1)[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C14H26N6/c1-12(19-10-8-18(2)9-11-19)14-15-16-17-20(14)13-6-4-3-5-7-13/h12-13H,3-11H2,1-2H3/p+2/t12-/m0/s1
InChIKeyCNMNUQSFECXAJE-LBPRGKRZSA-P
XLogP-1.35
TPSA52.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 5-1.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-4-methylpiperazine-1,4-diium?
The IUPAC name of 1-[(1S)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-4-methylpiperazine-1,4-diium (CID 7140709) is 1-[(1S)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-4-methylpiperazine-1,4-diium.
What is the SMILES notation for 1-[(1S)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-4-methylpiperazine-1,4-diium?
The canonical SMILES for 1-[(1S)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-4-methylpiperazine-1,4-diium is C[C@@H](c1nnnn1C1CCCCC1)[NH+]1CC[NH+](C)CC1.
What is the InChIKey of 1-[(1S)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-4-methylpiperazine-1,4-diium?
The InChIKey is CNMNUQSFECXAJE-LBPRGKRZSA-P. The full InChI is InChI=1S/C14H26N6/c1-12(19-10-8-18(2)9-11-19)14-15-16-17-20(14)13-6-4-3-5-7-13/h12-13H,3-11H2,1-2H3/p+2/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-4-methylpiperazine-1,4-diium?
1-[(1S)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-4-methylpiperazine-1,4-diium has a molecular weight of 280.42 g/mol, XLogP of -1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-4-methylpiperazine-1,4-diium is sourced from PubChem (CID 7140709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).