1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]piperazin-4-ium

C18H28ClN6O+ — CID 7388093

IUPAC1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]piperazin-4-ium
SMILESCC[C@@H](c1nnnn1CCOC)[NH+]1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C18H27ClN6O/c1-4-16(18-20-21-22-25(18)11-12-26-3)23-7-9-24(10-8-23)17-13-15(19)6-5-14(17)2/h5-6,13,16H,4,7-12H2,1-3H3/p+1/t16-/m0/s1
InChIKeyLYHORXMLHPGACK-INIZCTEOSA-O
MW379.92 g/mol
LogP1.14
Rot. Bonds7

About 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]piperazin-4-ium

1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]piperazin-4-ium (PubChem CID 7388093) has the molecular formula C18H28ClN6O+ and a molecular weight of 379.92 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]piperazin-4-ium
PubChem CID7388093
Molecular FormulaC18H28ClN6O+
Molecular Weight379.92 g/mol
Exact Mass379.20
IUPAC Name1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]piperazin-4-ium
SMILESCC[C@@H](c1nnnn1CCOC)[NH+]1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C18H27ClN6O/c1-4-16(18-20-21-22-25(18)11-12-26-3)23-7-9-24(10-8-23)17-13-15(19)6-5-14(17)2/h5-6,13,16H,4,7-12H2,1-3H3/p+1/t16-/m0/s1
InChIKeyLYHORXMLHPGACK-INIZCTEOSA-O
XLogP1.14
TPSA60.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.92
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]piperazin-4-ium with MolForge

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Related Compounds

1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazine
CID 7388179
1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]-4-(3-methoxyphenyl)piperazin-1-ium
CID 7388089
1-(2,3-dimethylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazin-4-ium
CID 7388167
1-(5-chloro-2-methylphenyl)-4-[(1R)-3-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium
CID 7098203
1-(5-chloro-2-methylphenyl)-4-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazin-4-ium
CID 7098061
3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3150224
3-[(R)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 28607026
1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]piperazine
CID 1446727
1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazin-1-ium
CID 7098188
1-(2,5-dimethylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]piperazine
CID 43812267
1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]-4-[(2-methoxyphenyl)methyl]piperazine-1,4-diium
CID 7391433
1-(2,5-dimethylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]piperazine;hydrochloride
CID 171668291

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]piperazin-4-ium?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]piperazin-4-ium (CID 7388093) is 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]piperazin-4-ium.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]piperazin-4-ium?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]piperazin-4-ium is CC[C@@H](c1nnnn1CCOC)[NH+]1CCN(c2cc(Cl)ccc2C)CC1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]piperazin-4-ium?
The InChIKey is LYHORXMLHPGACK-INIZCTEOSA-O. The full InChI is InChI=1S/C18H27ClN6O/c1-4-16(18-20-21-22-25(18)11-12-26-3)23-7-9-24(10-8-23)17-13-15(19)6-5-14(17)2/h5-6,13,16H,4,7-12H2,1-3H3/p+1/t16-/m0/s1.
What are the key properties of 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]piperazin-4-ium?
1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]piperazin-4-ium has a molecular weight of 379.92 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]piperazin-4-ium is sourced from PubChem (CID 7388093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).