1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;5-methyl-1H-indene;1-methylpiperidine;methylsulfonylmethane

C31H59N5O2S — CID 158945305

IUPAC1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;5-methyl-1H-indene;1-methylpiperidine;methylsulfonylmethane
SMILESCN1CCCCC1.CN1CCCN(C)CC1.CN1CCN(C)CC1.CS(C)(=O)=O.Cc1ccc2c(c1)C=CC2
InChIInChI=1S/C10H10.C7H16N2.C6H14N2.C6H13N.C2H6O2S/c1-8-5-6-9-3-2-4-10(9)7-8;1-8-4-3-5-9(2)7-6-8;1-7-3-5-8(2)6-4-7;1-7-5-3-2-4-6-7;1-5(2,3)4/h2,4-7H,3H2,1H3;3-7H2,1-2H3;3-6H2,1-2H3;2-6H2,1H3;1-2H3
InChIKeyJKTCUXJUGTWYIE-UHFFFAOYSA-N
MW565.91 g/mol
LogP3.44
Rot. Bonds

About 1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;5-methyl-1H-indene;1-methylpiperidine;methylsulfonylmethane

1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;5-methyl-1H-indene;1-methylpiperidine;methylsulfonylmethane (PubChem CID 158945305) has the molecular formula C31H59N5O2S and a molecular weight of 565.91 g/mol. Its IUPAC name is 1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;5-methyl-1H-indene;1-methylpiperidine;methylsulfonylmethane.

Molecular Properties

Compound Name1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;5-methyl-1H-indene;1-methylpiperidine;methylsulfonylmethane
PubChem CID158945305
Molecular FormulaC31H59N5O2S
Molecular Weight565.91 g/mol
Exact Mass565.44
IUPAC Name1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;5-methyl-1H-indene;1-methylpiperidine;methylsulfonylmethane
SMILESCN1CCCCC1.CN1CCCN(C)CC1.CN1CCN(C)CC1.CS(C)(=O)=O.Cc1ccc2c(c1)C=CC2
InChIInChI=1S/C10H10.C7H16N2.C6H14N2.C6H13N.C2H6O2S/c1-8-5-6-9-3-2-4-10(9)7-8;1-8-4-3-5-9(2)7-6-8;1-7-3-5-8(2)6-4-7;1-7-5-3-2-4-6-7;1-5(2,3)4/h2,4-7H,3H2,1H3;3-7H2,1-2H3;3-6H2,1-2H3;2-6H2,1H3;1-2H3
InChIKeyJKTCUXJUGTWYIE-UHFFFAOYSA-N
XLogP3.44
TPSA50.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.91
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;5-methyl-1H-indene;1-methylpiperidine;methylsulfonylmethane?
The IUPAC name of 1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;5-methyl-1H-indene;1-methylpiperidine;methylsulfonylmethane (CID 158945305) is 1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;5-methyl-1H-indene;1-methylpiperidine;methylsulfonylmethane.
What is the SMILES notation for 1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;5-methyl-1H-indene;1-methylpiperidine;methylsulfonylmethane?
The canonical SMILES for 1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;5-methyl-1H-indene;1-methylpiperidine;methylsulfonylmethane is CN1CCCCC1.CN1CCCN(C)CC1.CN1CCN(C)CC1.CS(C)(=O)=O.Cc1ccc2c(c1)C=CC2.
What is the InChIKey of 1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;5-methyl-1H-indene;1-methylpiperidine;methylsulfonylmethane?
The InChIKey is JKTCUXJUGTWYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10.C7H16N2.C6H14N2.C6H13N.C2H6O2S/c1-8-5-6-9-3-2-4-10(9)7-8;1-8-4-3-5-9(2)7-6-8;1-7-3-5-8(2)6-4-7;1-7-5-3-2-4-6-7;1-5(2,3)4/h2,4-7H,3H2,1H3;3-7H2,1-2H3;3-6H2,1-2H3;2-6H2,1H3;1-2H3.
What are the key properties of 1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;5-methyl-1H-indene;1-methylpiperidine;methylsulfonylmethane?
1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;5-methyl-1H-indene;1-methylpiperidine;methylsulfonylmethane has a molecular weight of 565.91 g/mol, XLogP of 3.44, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;5-methyl-1H-indene;1-methylpiperidine;methylsulfonylmethane is sourced from PubChem (CID 158945305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).