1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-4-propylpiperazine-1,4-diium

C16H34N6+2 — CID 7140535

IUPAC1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-4-propylpiperazine-1,4-diium
SMILESCCC[NH+]1CC[NH+]([C@H](c2nnnn2C(C)(C)C)C(C)C)CC1
InChIInChI=1S/C16H32N6/c1-7-8-20-9-11-21(12-10-20)14(13(2)3)15-17-18-19-22(15)16(4,5)6/h13-14H,7-12H2,1-6H3/p+2/t14-/m0/s1
InChIKeyWTWYDQSOVDCZRO-AWEZNQCLSA-P
MW310.49 g/mol
LogP-0.68
Rot. Bonds5

About 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-4-propylpiperazine-1,4-diium

1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-4-propylpiperazine-1,4-diium (PubChem CID 7140535) has the molecular formula C16H34N6+2 and a molecular weight of 310.49 g/mol. Its IUPAC name is 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-4-propylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-4-propylpiperazine-1,4-diium
PubChem CID7140535
Molecular FormulaC16H34N6+2
Molecular Weight310.49 g/mol
Exact Mass310.28
IUPAC Name1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-4-propylpiperazine-1,4-diium
SMILESCCC[NH+]1CC[NH+]([C@H](c2nnnn2C(C)(C)C)C(C)C)CC1
InChIInChI=1S/C16H32N6/c1-7-8-20-9-11-21(12-10-20)14(13(2)3)15-17-18-19-22(15)16(4,5)6/h13-14H,7-12H2,1-6H3/p+2/t14-/m0/s1
InChIKeyWTWYDQSOVDCZRO-AWEZNQCLSA-P
XLogP-0.68
TPSA52.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-methoxyphenyl)methyl]-4-[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperazine-1,4-diium
CID 7384271
1-benzyl-4-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium
CID 7384065
1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-4-propylpiperazine
CID 1431560
1-[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-cyclohexylpiperazine-1,4-diium
CID 7383932
N-[1-(1-tert-butyltetrazol-5-yl)ethyl]-2-methylpropan-1-amine
CID 103085250
4-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]morpholine
CID 1438536
4-[1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]morpholine
CID 3193641
1-[(S)-(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-propylpiperazine-1,4-diium
CID 7140536
1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-methylpiperidin-1-ium
CID 7382923
1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 7383939
1-benzyl-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine-1,4-diium
CID 7397082
1-[(1R)-1-(1-tert-butyltetrazol-5-yl)pentyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 7384018

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-4-propylpiperazine-1,4-diium?
The IUPAC name of 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-4-propylpiperazine-1,4-diium (CID 7140535) is 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-4-propylpiperazine-1,4-diium.
What is the SMILES notation for 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-4-propylpiperazine-1,4-diium?
The canonical SMILES for 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-4-propylpiperazine-1,4-diium is CCC[NH+]1CC[NH+]([C@H](c2nnnn2C(C)(C)C)C(C)C)CC1.
What is the InChIKey of 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-4-propylpiperazine-1,4-diium?
The InChIKey is WTWYDQSOVDCZRO-AWEZNQCLSA-P. The full InChI is InChI=1S/C16H32N6/c1-7-8-20-9-11-21(12-10-20)14(13(2)3)15-17-18-19-22(15)16(4,5)6/h13-14H,7-12H2,1-6H3/p+2/t14-/m0/s1.
What are the key properties of 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-4-propylpiperazine-1,4-diium?
1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-4-propylpiperazine-1,4-diium has a molecular weight of 310.49 g/mol, XLogP of -0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-4-propylpiperazine-1,4-diium is sourced from PubChem (CID 7140535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).