1-[(3-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium

C19H25ClN2+2 — CID 4744297

IUPAC1-[(3-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
SMILESCc1ccccc1C[NH+]1CC[NH+](Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C19H23ClN2/c1-16-5-2-3-7-18(16)15-22-11-9-21(10-12-22)14-17-6-4-8-19(20)13-17/h2-8,13H,9-12,14-15H2,1H3/p+2
InChIKeyVNYSHKUXJFZSSL-UHFFFAOYSA-P
MW316.88 g/mol
LogP1.13
Rot. Bonds4

About 1-[(3-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium

1-[(3-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium (PubChem CID 4744297) has the molecular formula C19H25ClN2+2 and a molecular weight of 316.88 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
PubChem CID4744297
Molecular FormulaC19H25ClN2+2
Molecular Weight316.88 g/mol
Exact Mass316.17
IUPAC Name1-[(3-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
SMILESCc1ccccc1C[NH+]1CC[NH+](Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C19H23ClN2/c1-16-5-2-3-7-18(16)15-22-11-9-21(10-12-22)14-17-6-4-8-19(20)13-17/h2-8,13H,9-12,14-15H2,1H3/p+2
InChIKeyVNYSHKUXJFZSSL-UHFFFAOYSA-P
XLogP1.13
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.88
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

1-[(3-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6981648
1-methyl-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 6937365
1-[(3-chlorophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium
CID 6988360
1-[(3-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4754999
1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 4755157
9-ethyl-3-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]carbazole
CID 2162936
4-[(2-methylphenyl)methyl]morpholin-4-ium
CID 7445084
N-(5-chloro-2-fluorophenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9257348
1-[(3-chlorophenyl)methylsulfinylmethyl]-2-methylbenzene
CID 51113106
(2S)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258359
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 9258677
2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]phenol
CID 8529078

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium (CID 4744297) is 1-[(3-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium is Cc1ccccc1C[NH+]1CC[NH+](Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium?
The InChIKey is VNYSHKUXJFZSSL-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H23ClN2/c1-16-5-2-3-7-18(16)15-22-11-9-21(10-12-22)14-17-6-4-8-19(20)13-17/h2-8,13H,9-12,14-15H2,1H3/p+2.
What are the key properties of 1-[(3-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium?
1-[(3-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium has a molecular weight of 316.88 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 4744297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).