1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(4-methoxyphenyl)piperazin-1-ium

C19H31N6O+ — CID 7383943

IUPAC1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(4-methoxyphenyl)piperazin-1-ium
SMILESCC[C@@H](c1nnnn1C(C)(C)C)[NH+]1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C19H30N6O/c1-6-17(18-20-21-22-25(18)19(2,3)4)24-13-11-23(12-14-24)15-7-9-16(26-5)10-8-15/h7-10,17H,6,11-14H2,1-5H3/p+1/t17-/m0/s1
InChIKeyDFCYKHFHIGDOID-KRWDZBQOSA-O
MW359.50 g/mol
LogP1.29
Rot. Bonds5

About 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(4-methoxyphenyl)piperazin-1-ium

1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(4-methoxyphenyl)piperazin-1-ium (PubChem CID 7383943) has the molecular formula C19H31N6O+ and a molecular weight of 359.50 g/mol. Its IUPAC name is 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(4-methoxyphenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(4-methoxyphenyl)piperazin-1-ium
PubChem CID7383943
Molecular FormulaC19H31N6O+
Molecular Weight359.50 g/mol
Exact Mass359.26
IUPAC Name1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(4-methoxyphenyl)piperazin-1-ium
SMILESCC[C@@H](c1nnnn1C(C)(C)C)[NH+]1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C19H30N6O/c1-6-17(18-20-21-22-25(18)19(2,3)4)24-13-11-23(12-14-24)15-7-9-16(26-5)10-8-15/h7-10,17H,6,11-14H2,1-5H3/p+1/t17-/m0/s1
InChIKeyDFCYKHFHIGDOID-KRWDZBQOSA-O
XLogP1.29
TPSA60.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 7383939
1-(4-methoxyphenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazin-4-ium
CID 7388741
1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7383579
1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 6986145
1-[(1R)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7383798
1-[(1R)-1-(1-tert-butyltetrazol-5-yl)butyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 7383966
1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine
CID 1443998
1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)pentyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7383783
1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
CID 7384148
1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7389235
1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]-4-(3-methoxyphenyl)piperazin-1-ium
CID 7388089
1-[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-4-(3-methoxyphenyl)piperazin-1-ium
CID 7383704

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(4-methoxyphenyl)piperazin-1-ium?
The IUPAC name of 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(4-methoxyphenyl)piperazin-1-ium (CID 7383943) is 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(4-methoxyphenyl)piperazin-1-ium.
What is the SMILES notation for 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(4-methoxyphenyl)piperazin-1-ium?
The canonical SMILES for 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(4-methoxyphenyl)piperazin-1-ium is CC[C@@H](c1nnnn1C(C)(C)C)[NH+]1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(4-methoxyphenyl)piperazin-1-ium?
The InChIKey is DFCYKHFHIGDOID-KRWDZBQOSA-O. The full InChI is InChI=1S/C19H30N6O/c1-6-17(18-20-21-22-25(18)19(2,3)4)24-13-11-23(12-14-24)15-7-9-16(26-5)10-8-15/h7-10,17H,6,11-14H2,1-5H3/p+1/t17-/m0/s1.
What are the key properties of 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(4-methoxyphenyl)piperazin-1-ium?
1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(4-methoxyphenyl)piperazin-1-ium has a molecular weight of 359.50 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(4-methoxyphenyl)piperazin-1-ium is sourced from PubChem (CID 7383943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).