1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-methylpiperidin-1-ium

C18H27ClN5+ — CID 7382923

IUPAC1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-methylpiperidin-1-ium
SMILESCC1CC[NH+]([C@H](c2ccc(Cl)cc2)c2nnnn2C(C)(C)C)CC1
InChIInChI=1S/C18H26ClN5/c1-13-9-11-23(12-10-13)16(14-5-7-15(19)8-6-14)17-20-21-22-24(17)18(2,3)4/h5-8,13,16H,9-12H2,1-4H3/p+1/t16-/m1/s1
InChIKeyQDZISVBHZUKWJV-MRXNPFEDSA-O
MW348.90 g/mol
LogP2.49
Rot. Bonds3

About 1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-methylpiperidin-1-ium

1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-methylpiperidin-1-ium (PubChem CID 7382923) has the molecular formula C18H27ClN5+ and a molecular weight of 348.90 g/mol. Its IUPAC name is 1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-methylpiperidin-1-ium.

Molecular Properties

Compound Name1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-methylpiperidin-1-ium
PubChem CID7382923
Molecular FormulaC18H27ClN5+
Molecular Weight348.90 g/mol
Exact Mass348.19
IUPAC Name1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-methylpiperidin-1-ium
SMILESCC1CC[NH+]([C@H](c2ccc(Cl)cc2)c2nnnn2C(C)(C)C)CC1
InChIInChI=1S/C18H26ClN5/c1-13-9-11-23(12-10-13)16(14-5-7-15(19)8-6-14)17-20-21-22-24(17)18(2,3)4/h5-8,13,16H,9-12H2,1-4H3/p+1/t16-/m1/s1
InChIKeyQDZISVBHZUKWJV-MRXNPFEDSA-O
XLogP2.49
TPSA48.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.90
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium
CID 7436547
1-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperidin-1-ium-4-carboxamide
CID 7384068
1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
CID 7384096
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 7130036
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 7116867
1-[(R)-(4-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-4-methylpiperazine-1,4-diium
CID 7383139
1-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-methylpiperidin-1-ium
CID 6985792
2-[(R)-(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7383012
1-benzyl-4-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium
CID 7384065
1-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidin-1-ium
CID 7382841
1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide
CID 7391332
1-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-methylpiperidin-1-ium
CID 6985788

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-methylpiperidin-1-ium?
The IUPAC name of 1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-methylpiperidin-1-ium (CID 7382923) is 1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-methylpiperidin-1-ium.
What is the SMILES notation for 1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-methylpiperidin-1-ium?
The canonical SMILES for 1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-methylpiperidin-1-ium is CC1CC[NH+]([C@H](c2ccc(Cl)cc2)c2nnnn2C(C)(C)C)CC1.
What is the InChIKey of 1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-methylpiperidin-1-ium?
The InChIKey is QDZISVBHZUKWJV-MRXNPFEDSA-O. The full InChI is InChI=1S/C18H26ClN5/c1-13-9-11-23(12-10-13)16(14-5-7-15(19)8-6-14)17-20-21-22-24(17)18(2,3)4/h5-8,13,16H,9-12H2,1-4H3/p+1/t16-/m1/s1.
What are the key properties of 1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-methylpiperidin-1-ium?
1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-methylpiperidin-1-ium has a molecular weight of 348.90 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-methylpiperidin-1-ium is sourced from PubChem (CID 7382923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).