N-[[1,4-bis(methylsulfonyl)piperazin-1-ium-1-yl]methyl]methanimine

C8H18N3O4S2+ — CID 123800748

IUPACN-[[1,4-bis(methylsulfonyl)piperazin-1-ium-1-yl]methyl]methanimine
SMILESC=NC[N+]1(S(C)(=O)=O)CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C8H18N3O4S2/c1-9-8-11(17(3,14)15)6-4-10(5-7-11)16(2,12)13/h1,4-8H2,2-3H3/q+1
InChIKeyMOMKLQKMRAMMBF-UHFFFAOYSA-N
MW284.38 g/mol
LogP-1.30
Rot. Bonds4

About N-[[1,4-bis(methylsulfonyl)piperazin-1-ium-1-yl]methyl]methanimine

N-[[1,4-bis(methylsulfonyl)piperazin-1-ium-1-yl]methyl]methanimine (PubChem CID 123800748) has the molecular formula C8H18N3O4S2+ and a molecular weight of 284.38 g/mol. Its IUPAC name is N-[[1,4-bis(methylsulfonyl)piperazin-1-ium-1-yl]methyl]methanimine.

Molecular Properties

Compound NameN-[[1,4-bis(methylsulfonyl)piperazin-1-ium-1-yl]methyl]methanimine
PubChem CID123800748
Molecular FormulaC8H18N3O4S2+
Molecular Weight284.38 g/mol
Exact Mass284.07
IUPAC NameN-[[1,4-bis(methylsulfonyl)piperazin-1-ium-1-yl]methyl]methanimine
SMILESC=NC[N+]1(S(C)(=O)=O)CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C8H18N3O4S2/c1-9-8-11(17(3,14)15)6-4-10(5-7-11)16(2,12)13/h1,4-8H2,2-3H3/q+1
InChIKeyMOMKLQKMRAMMBF-UHFFFAOYSA-N
XLogP-1.30
TPSA83.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 5-1.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-1-methyl-4-methylsulfonylpiperazin-1-ium
CID 123720557
1-iodo-4-methylsulfonylpiperazine
CID 129191929
ethene;1-methylsulfonylpiperidin-4-one
CID 18673809
1-methylsulfonylpiperazine
CID 709161
2-(4-methylsulfonylpiperazin-1-yl)ethanol
CID 2762426
ethenamine;1-methyl-4-methylsulfonylpiperazine
CID 21311598
4-methylsulfonyl-N,N-bis(prop-2-enyl)piperazine-1-sulfonamide
CID 136512519
4-ethylsulfonyl-1,1-dimethylpiperazin-1-ium
CID 504336
1-methylsulfonylpiperidine-4-thiol
CID 130490648
1-[(2S)-butan-2-yl]-4-methylsulfonylpiperazin-1-ium
CID 6944876
ethenyl 4-methylsulfonylpiperazine-1-sulfonate
CID 170994791
(4-methyl-1-methylsulfonylpiperidin-4-yl)methanol
CID 58959839

Frequently Asked Questions

What is the IUPAC name of N-[[1,4-bis(methylsulfonyl)piperazin-1-ium-1-yl]methyl]methanimine?
The IUPAC name of N-[[1,4-bis(methylsulfonyl)piperazin-1-ium-1-yl]methyl]methanimine (CID 123800748) is N-[[1,4-bis(methylsulfonyl)piperazin-1-ium-1-yl]methyl]methanimine.
What is the SMILES notation for N-[[1,4-bis(methylsulfonyl)piperazin-1-ium-1-yl]methyl]methanimine?
The canonical SMILES for N-[[1,4-bis(methylsulfonyl)piperazin-1-ium-1-yl]methyl]methanimine is C=NC[N+]1(S(C)(=O)=O)CCN(S(C)(=O)=O)CC1.
What is the InChIKey of N-[[1,4-bis(methylsulfonyl)piperazin-1-ium-1-yl]methyl]methanimine?
The InChIKey is MOMKLQKMRAMMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N3O4S2/c1-9-8-11(17(3,14)15)6-4-10(5-7-11)16(2,12)13/h1,4-8H2,2-3H3/q+1.
What are the key properties of N-[[1,4-bis(methylsulfonyl)piperazin-1-ium-1-yl]methyl]methanimine?
N-[[1,4-bis(methylsulfonyl)piperazin-1-ium-1-yl]methyl]methanimine has a molecular weight of 284.38 g/mol, XLogP of -1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1,4-bis(methylsulfonyl)piperazin-1-ium-1-yl]methyl]methanimine is sourced from PubChem (CID 123800748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).