1-[(S)-(2-chlorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium

C18H27ClN6O+2 — CID 7396157

IUPAC1-[(S)-(2-chlorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
SMILESC[NH+]1CC[NH+]([C@@H](c2ccccc2Cl)c2nnnn2C[C@H]2CCCO2)CC1
InChIInChI=1S/C18H25ClN6O/c1-23-8-10-24(11-9-23)17(15-6-2-3-7-16(15)19)18-20-21-22-25(18)13-14-5-4-12-26-14/h2-3,6-7,14,17H,4-5,8-13H2,1H3/p+2/t14-,17+/m1/s1
InChIKeyMTINKQLSXRCJHF-PBHICJAKSA-P
MW378.91 g/mol
LogP-0.99
Rot. Bonds5

About 1-[(S)-(2-chlorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium

1-[(S)-(2-chlorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium (PubChem CID 7396157) has the molecular formula C18H27ClN6O+2 and a molecular weight of 378.91 g/mol. Its IUPAC name is 1-[(S)-(2-chlorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[(S)-(2-chlorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
PubChem CID7396157
Molecular FormulaC18H27ClN6O+2
Molecular Weight378.91 g/mol
Exact Mass378.19
IUPAC Name1-[(S)-(2-chlorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
SMILESC[NH+]1CC[NH+]([C@@H](c2ccccc2Cl)c2nnnn2C[C@H]2CCCO2)CC1
InChIInChI=1S/C18H25ClN6O/c1-23-8-10-24(11-9-23)17(15-6-2-3-7-16(15)19)18-20-21-22-25(18)13-14-5-4-12-26-14/h2-3,6-7,14,17H,4-5,8-13H2,1H3/p+2/t14-,17+/m1/s1
InChIKeyMTINKQLSXRCJHF-PBHICJAKSA-P
XLogP-0.99
TPSA61.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.91
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(S)-(2-chlorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium with MolForge

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Related Compounds

1-[(R)-(2-chlorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine
CID 1445953
1-cyclohexyl-4-[(S)-(2-fluorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine-1,4-diium
CID 7396111
1-methyl-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium
CID 7391796
1-[(S)-(2-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium
CID 7389080
1-[(R)-(2-chlorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperidine-4-carboxamide
CID 1445973
1-[(2-chlorophenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]piperidine-4-carboxamide chloride
CID 53313814
1-benzyl-4-[(R)-(2-chlorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine
CID 51625813
8-methyl-3-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one
CID 6970492
1-methyl-4-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazine-1,4-diium
CID 7391874
3-[(S)-azepan-1-ium-1-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 6970449
5-(1-chloroethyl)-1-(oxolan-2-ylmethyl)tetrazole
CID 103084369
7-methoxy-3-[(R)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one
CID 6970639

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(2-chlorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium?
The IUPAC name of 1-[(S)-(2-chlorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium (CID 7396157) is 1-[(S)-(2-chlorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium.
What is the SMILES notation for 1-[(S)-(2-chlorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium?
The canonical SMILES for 1-[(S)-(2-chlorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium is C[NH+]1CC[NH+]([C@@H](c2ccccc2Cl)c2nnnn2C[C@H]2CCCO2)CC1.
What is the InChIKey of 1-[(S)-(2-chlorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium?
The InChIKey is MTINKQLSXRCJHF-PBHICJAKSA-P. The full InChI is InChI=1S/C18H25ClN6O/c1-23-8-10-24(11-9-23)17(15-6-2-3-7-16(15)19)18-20-21-22-25(18)13-14-5-4-12-26-14/h2-3,6-7,14,17H,4-5,8-13H2,1H3/p+2/t14-,17+/m1/s1.
What are the key properties of 1-[(S)-(2-chlorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium?
1-[(S)-(2-chlorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium has a molecular weight of 378.91 g/mol, XLogP of -0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(2-chlorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium is sourced from PubChem (CID 7396157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).