1-[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-4-(pyridin-3-ylmethyl)piperazine-1,4-diium

C23H33N7+2 — CID 7389708

IUPAC1-[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-4-(pyridin-3-ylmethyl)piperazine-1,4-diium
SMILESCC(C)[C@H](c1nnnn1CCc1ccccc1)[NH+]1CC[NH+](Cc2cccnc2)CC1
InChIInChI=1S/C23H31N7/c1-19(2)22(23-25-26-27-30(23)12-10-20-7-4-3-5-8-20)29-15-13-28(14-16-29)18-21-9-6-11-24-17-21/h3-9,11,17,19,22H,10,12-16,18H2,1-2H3/p+2/t22-/m1/s1
InChIKeyCSTSAOSMNGWQMN-JOCHJYFZSA-P
MW407.57 g/mol
LogP-0.01
Rot. Bonds8

About 1-[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-4-(pyridin-3-ylmethyl)piperazine-1,4-diium

1-[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-4-(pyridin-3-ylmethyl)piperazine-1,4-diium (PubChem CID 7389708) has the molecular formula C23H33N7+2 and a molecular weight of 407.57 g/mol. Its IUPAC name is 1-[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-4-(pyridin-3-ylmethyl)piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-4-(pyridin-3-ylmethyl)piperazine-1,4-diium
PubChem CID7389708
Molecular FormulaC23H33N7+2
Molecular Weight407.57 g/mol
Exact Mass407.28
IUPAC Name1-[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-4-(pyridin-3-ylmethyl)piperazine-1,4-diium
SMILESCC(C)[C@H](c1nnnn1CCc1ccccc1)[NH+]1CC[NH+](Cc2cccnc2)CC1
InChIInChI=1S/C23H31N7/c1-19(2)22(23-25-26-27-30(23)12-10-20-7-4-3-5-8-20)29-15-13-28(14-16-29)18-21-9-6-11-24-17-21/h3-9,11,17,19,22H,10,12-16,18H2,1-2H3/p+2/t22-/m1/s1
InChIKeyCSTSAOSMNGWQMN-JOCHJYFZSA-P
XLogP-0.01
TPSA65.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.57
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]thiomorpholin-4-ium
CID 7390833
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CID 7397082
furan-2-yl-[4-[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]piperazin-4-ium-1-yl]methanone
CID 6986222
4-[[1-(2-phenylethyl)tetrazol-5-yl]-pyridin-3-ylmethyl]morpholine
CID 3229139
1-methyl-4-[(R)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine-1,4-diium
CID 7383165
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium
CID 7391473
4-benzyl-1-[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]piperidin-1-ium
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3-[(R)-(4-benzylpiperidin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]pyridine
CID 1435783
1-[2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]piperidine
CID 3213474
(8aS)-2-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-pyridin-3-ylmethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 124766331
N-ethyl-1-[1-(2-phenylethyl)tetrazol-5-yl]ethanamine
CID 103085404
1-[(1S)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]-4-[(1R)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]piperazine
CID 98111409

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-4-(pyridin-3-ylmethyl)piperazine-1,4-diium?
The IUPAC name of 1-[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-4-(pyridin-3-ylmethyl)piperazine-1,4-diium (CID 7389708) is 1-[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-4-(pyridin-3-ylmethyl)piperazine-1,4-diium.
What is the SMILES notation for 1-[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-4-(pyridin-3-ylmethyl)piperazine-1,4-diium?
The canonical SMILES for 1-[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-4-(pyridin-3-ylmethyl)piperazine-1,4-diium is CC(C)[C@H](c1nnnn1CCc1ccccc1)[NH+]1CC[NH+](Cc2cccnc2)CC1.
What is the InChIKey of 1-[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-4-(pyridin-3-ylmethyl)piperazine-1,4-diium?
The InChIKey is CSTSAOSMNGWQMN-JOCHJYFZSA-P. The full InChI is InChI=1S/C23H31N7/c1-19(2)22(23-25-26-27-30(23)12-10-20-7-4-3-5-8-20)29-15-13-28(14-16-29)18-21-9-6-11-24-17-21/h3-9,11,17,19,22H,10,12-16,18H2,1-2H3/p+2/t22-/m1/s1.
What are the key properties of 1-[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-4-(pyridin-3-ylmethyl)piperazine-1,4-diium?
1-[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-4-(pyridin-3-ylmethyl)piperazine-1,4-diium has a molecular weight of 407.57 g/mol, XLogP of -0.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-4-(pyridin-3-ylmethyl)piperazine-1,4-diium is sourced from PubChem (CID 7389708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).