1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane-1,4-diium dichloride

C19H25Cl3N2 — CID 16114

IUPAC1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane-1,4-diium dichloride
SMILESC[NH+]1CCC[NH+](C(c2ccccc2)c2ccc(Cl)cc2)CC1.[Cl-].[Cl-]
InChIInChI=1S/C19H23ClN2.2ClH/c1-21-12-5-13-22(15-14-21)19(16-6-3-2-4-7-16)17-8-10-18(20)11-9-17;;/h2-4,6-11,19H,5,12-15H2,1H3;2*1H
InChIKeyJLVFQWFTNVMTEG-UHFFFAOYSA-N
MW387.78 g/mol
LogP-4.76
Rot. Bonds3

About 1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane-1,4-diium dichloride

1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane-1,4-diium dichloride (PubChem CID 16114) has the molecular formula C19H25Cl3N2 and a molecular weight of 387.78 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane-1,4-diium dichloride.

Molecular Properties

Compound Name1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane-1,4-diium dichloride
PubChem CID16114
Molecular FormulaC19H25Cl3N2
Molecular Weight387.78 g/mol
Exact Mass386.11
IUPAC Name1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane-1,4-diium dichloride
SMILESC[NH+]1CCC[NH+](C(c2ccccc2)c2ccc(Cl)cc2)CC1.[Cl-].[Cl-]
InChIInChI=1S/C19H23ClN2.2ClH/c1-21-12-5-13-22(15-14-21)19(16-6-3-2-4-7-16)17-8-10-18(20)11-9-17;;/h2-4,6-11,19H,5,12-15H2,1H3;2*1H
InChIKeyJLVFQWFTNVMTEG-UHFFFAOYSA-N
XLogP-4.76
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.78
LogP ≤ 5-4.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane-1,4-diium dichloride?
The IUPAC name of 1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane-1,4-diium dichloride (CID 16114) is 1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane-1,4-diium dichloride.
What is the SMILES notation for 1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane-1,4-diium dichloride?
The canonical SMILES for 1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane-1,4-diium dichloride is C[NH+]1CCC[NH+](C(c2ccccc2)c2ccc(Cl)cc2)CC1.[Cl-].[Cl-].
What is the InChIKey of 1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane-1,4-diium dichloride?
The InChIKey is JLVFQWFTNVMTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2.2ClH/c1-21-12-5-13-22(15-14-21)19(16-6-3-2-4-7-16)17-8-10-18(20)11-9-17;;/h2-4,6-11,19H,5,12-15H2,1H3;2*1H.
What are the key properties of 1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane-1,4-diium dichloride?
1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane-1,4-diium dichloride has a molecular weight of 387.78 g/mol, XLogP of -4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane-1,4-diium dichloride is sourced from PubChem (CID 16114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).