1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-2-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium

C22H34N6O3+2 — CID 7216616

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-2-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium
SMILESCC(C)[C@H](c1nnnn1C[C@@H]1CCCO1)[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H32N6O3/c1-16(2)21(22-23-24-25-28(22)14-18-4-3-11-29-18)27-9-7-26(8-10-27)13-17-5-6-19-20(12-17)31-15-30-19/h5-6,12,16,18,21H,3-4,7-11,13-15H2,1-2H3/p+2/t18-,21+/m0/s1
InChIKeyKHBNDWXWXJUTOK-GHTZIAJQSA-P
MW430.55 g/mol
LogP-0.74
Rot. Bonds7

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

1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-2-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium (PubChem CID 7216616) has the molecular formula C22H34N6O3+2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-2-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-2-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium
PubChem CID7216616
Molecular FormulaC22H34N6O3+2
Molecular Weight430.55 g/mol
Exact Mass430.27
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-2-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium
SMILESCC(C)[C@H](c1nnnn1C[C@@H]1CCCO1)[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H32N6O3/c1-16(2)21(22-23-24-25-28(22)14-18-4-3-11-29-18)27-9-7-26(8-10-27)13-17-5-6-19-20(12-17)31-15-30-19/h5-6,12,16,18,21H,3-4,7-11,13-15H2,1-2H3/p+2/t18-,21+/m0/s1
InChIKeyKHBNDWXWXJUTOK-GHTZIAJQSA-P
XLogP-0.74
TPSA80.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium
CID 7391473
1-benzyl-4-[(1S)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine-1,4-diium
CID 7391920
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
CID 41249492
5-(1-chloroethyl)-1-(oxolan-2-ylmethyl)tetrazole
CID 103084369
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3176937
3-[(R)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 1147699
1-methyl-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium
CID 7391796
3-[(R)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1149086
3-[[1,3-benzodioxol-5-ylmethyl-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200976
3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 1148496
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3175333
1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-ethylpiperazine-1,4-diium
CID 7397015

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-2-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-2-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium (CID 7216616) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-2-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-2-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-2-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium is CC(C)[C@H](c1nnnn1C[C@@H]1CCCO1)[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-2-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium?
The InChIKey is KHBNDWXWXJUTOK-GHTZIAJQSA-P. The full InChI is InChI=1S/C22H32N6O3/c1-16(2)21(22-23-24-25-28(22)14-18-4-3-11-29-18)27-9-7-26(8-10-27)13-17-5-6-19-20(12-17)31-15-30-19/h5-6,12,16,18,21H,3-4,7-11,13-15H2,1-2H3/p+2/t18-,21+/m0/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-2-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium?
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-2-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium has a molecular weight of 430.55 g/mol, XLogP of -0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-2-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium is sourced from PubChem (CID 7216616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).