1-[(R)-(4-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium

C19H25ClN6O+2 — CID 7396883

IUPAC1-[(R)-(4-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium
SMILESCC[NH+]1CC[NH+]([C@H](c2ccc(Cl)cc2)c2nnnn2Cc2ccco2)CC1
InChIInChI=1S/C19H23ClN6O/c1-2-24-9-11-25(12-10-24)18(15-5-7-16(20)8-6-15)19-21-22-23-26(19)14-17-4-3-13-27-17/h3-8,13,18H,2,9-12,14H2,1H3/p+2/t18-/m1/s1
InChIKeyXBJXIWXMCKIULH-GOSISDBHSA-P
MW388.90 g/mol
LogP-0.14
Rot. Bonds6

About 1-[(R)-(4-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium

1-[(R)-(4-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium (PubChem CID 7396883) has the molecular formula C19H25ClN6O+2 and a molecular weight of 388.90 g/mol. Its IUPAC name is 1-[(R)-(4-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[(R)-(4-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium
PubChem CID7396883
Molecular FormulaC19H25ClN6O+2
Molecular Weight388.90 g/mol
Exact Mass388.18
IUPAC Name1-[(R)-(4-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium
SMILESCC[NH+]1CC[NH+]([C@H](c2ccc(Cl)cc2)c2nnnn2Cc2ccco2)CC1
InChIInChI=1S/C19H23ClN6O/c1-2-24-9-11-25(12-10-24)18(15-5-7-16(20)8-6-15)19-21-22-23-26(19)14-17-4-3-13-27-17/h3-8,13,18H,2,9-12,14H2,1H3/p+2/t18-/m1/s1
InChIKeyXBJXIWXMCKIULH-GOSISDBHSA-P
XLogP-0.14
TPSA65.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(R)-(4-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium with MolForge

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Related Compounds

1-[(S)-(4-chlorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium
CID 7396598
1-[(4-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine
CID 3210088
1-[(R)-(4-fluorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium
CID 7389479
1-ethyl-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium
CID 7396590
1-benzyl-4-[(S)-(4-chlorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine-1,4-diium
CID 7391762
1-[(R)-(2-chlorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium
CID 7396627
1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-ethylpiperazine-1,4-diium
CID 7397015
1-[(S)-(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine-1,4-diium
CID 7391597
4-[(R)-(4-ethylpiperazine-1,4-diium-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-N,N-dimethylaniline
CID 7388462
1-[(S)-(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7396384
1-(4-fluorophenyl)-4-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium
CID 7389357
1-[(R)-(2-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium
CID 7391705

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(4-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium?
The IUPAC name of 1-[(R)-(4-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium (CID 7396883) is 1-[(R)-(4-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium.
What is the SMILES notation for 1-[(R)-(4-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium?
The canonical SMILES for 1-[(R)-(4-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium is CC[NH+]1CC[NH+]([C@H](c2ccc(Cl)cc2)c2nnnn2Cc2ccco2)CC1.
What is the InChIKey of 1-[(R)-(4-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium?
The InChIKey is XBJXIWXMCKIULH-GOSISDBHSA-P. The full InChI is InChI=1S/C19H23ClN6O/c1-2-24-9-11-25(12-10-24)18(15-5-7-16(20)8-6-15)19-21-22-23-26(19)14-17-4-3-13-27-17/h3-8,13,18H,2,9-12,14H2,1H3/p+2/t18-/m1/s1.
What are the key properties of 1-[(R)-(4-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium?
1-[(R)-(4-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium has a molecular weight of 388.90 g/mol, XLogP of -0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(4-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium is sourced from PubChem (CID 7396883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).