1-[(3,4-dichlorophenyl)methyl]-4-methyl-1,4-diazepane-1,4-diium

C13H20Cl2N2+2 — CID 6940212

IUPAC1-[(3,4-dichlorophenyl)methyl]-4-methyl-1,4-diazepane-1,4-diium
SMILESC[NH+]1CCC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C13H18Cl2N2/c1-16-5-2-6-17(8-7-16)10-11-3-4-12(14)13(15)9-11/h3-4,9H,2,5-8,10H2,1H3/p+2
InChIKeyYSOHJVUYIHLGFD-UHFFFAOYSA-P
MW275.22 g/mol
LogP0.30
Rot. Bonds2

About 1-[(3,4-dichlorophenyl)methyl]-4-methyl-1,4-diazepane-1,4-diium

1-[(3,4-dichlorophenyl)methyl]-4-methyl-1,4-diazepane-1,4-diium (PubChem CID 6940212) has the molecular formula C13H20Cl2N2+2 and a molecular weight of 275.22 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-4-methyl-1,4-diazepane-1,4-diium.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-4-methyl-1,4-diazepane-1,4-diium
PubChem CID6940212
Molecular FormulaC13H20Cl2N2+2
Molecular Weight275.22 g/mol
Exact Mass274.10
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-4-methyl-1,4-diazepane-1,4-diium
SMILESC[NH+]1CCC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C13H18Cl2N2/c1-16-5-2-6-17(8-7-16)10-11-3-4-12(14)13(15)9-11/h3-4,9H,2,5-8,10H2,1H3/p+2
InChIKeyYSOHJVUYIHLGFD-UHFFFAOYSA-P
XLogP0.30
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

1-[(3-bromophenyl)methyl]-4-methyl-1,4-diazepane-1,4-diium
CID 6939911
2-[4-[(3,4-dichlorophenyl)methyl]piperazine-1,4-diium-1-yl]ethanol
CID 6944829
1-methyl-4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium
CID 6920428
4-benzyl-1-[(3,4-dichlorophenyl)methyl]piperidin-1-ium
CID 7375018
1-[(3-methoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
CID 7439611
ethyl 4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-carboxylate
CID 6942868
1-[(5-bromofuran-2-yl)methyl]-4-methyl-1,4-diazepane-1,4-diium
CID 2057092
1-[4-(3,4-dichlorophenoxy)butyl]-4-methylpiperazine-1,4-diium
CID 2580968
[4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 7364421
N-[(3,4-dichlorophenyl)methyl]-N-methylcyclopentanamine
CID 90686398
1-[(3-bromo-4-fluorophenyl)methyl]azepan-1-ium
CID 7439362
4-[(3,4-dichlorophenyl)methyl]-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide
CID 2170853

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-4-methyl-1,4-diazepane-1,4-diium?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-4-methyl-1,4-diazepane-1,4-diium (CID 6940212) is 1-[(3,4-dichlorophenyl)methyl]-4-methyl-1,4-diazepane-1,4-diium.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-4-methyl-1,4-diazepane-1,4-diium?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-4-methyl-1,4-diazepane-1,4-diium is C[NH+]1CCC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-4-methyl-1,4-diazepane-1,4-diium?
The InChIKey is YSOHJVUYIHLGFD-UHFFFAOYSA-P. The full InChI is InChI=1S/C13H18Cl2N2/c1-16-5-2-6-17(8-7-16)10-11-3-4-12(14)13(15)9-11/h3-4,9H,2,5-8,10H2,1H3/p+2.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-4-methyl-1,4-diazepane-1,4-diium?
1-[(3,4-dichlorophenyl)methyl]-4-methyl-1,4-diazepane-1,4-diium has a molecular weight of 275.22 g/mol, XLogP of 0.30, 2 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-4-methyl-1,4-diazepane-1,4-diium is sourced from PubChem (CID 6940212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).