4-methyl-4-[12-(4-methylmorpholin-4-ium-4-yl)dodecyl]morpholin-4-ium dibromide

C22H46Br2N2O2 — CID 11519370

IUPAC4-methyl-4-[12-(4-methylmorpholin-4-ium-4-yl)dodecyl]morpholin-4-ium dibromide
SMILESC[N+]1(CCCCCCCCCCCC[N+]2(C)CCOCC2)CCOCC1.[Br-].[Br-]
InChIInChI=1S/C22H46N2O2.2BrH/c1-23(15-19-25-20-16-23)13-11-9-7-5-3-4-6-8-10-12-14-24(2)17-21-26-22-18-24;;/h3-22H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyLRBKMRQKHYCENZ-UHFFFAOYSA-L
MW530.43 g/mol
LogP-2.15
Rot. Bonds13

About 4-methyl-4-[12-(4-methylmorpholin-4-ium-4-yl)dodecyl]morpholin-4-ium dibromide

4-methyl-4-[12-(4-methylmorpholin-4-ium-4-yl)dodecyl]morpholin-4-ium dibromide (PubChem CID 11519370) has the molecular formula C22H46Br2N2O2 and a molecular weight of 530.43 g/mol. Its IUPAC name is 4-methyl-4-[12-(4-methylmorpholin-4-ium-4-yl)dodecyl]morpholin-4-ium dibromide.

Molecular Properties

Compound Name4-methyl-4-[12-(4-methylmorpholin-4-ium-4-yl)dodecyl]morpholin-4-ium dibromide
PubChem CID11519370
Molecular FormulaC22H46Br2N2O2
Molecular Weight530.43 g/mol
Exact Mass528.19
IUPAC Name4-methyl-4-[12-(4-methylmorpholin-4-ium-4-yl)dodecyl]morpholin-4-ium dibromide
SMILESC[N+]1(CCCCCCCCCCCC[N+]2(C)CCOCC2)CCOCC1.[Br-].[Br-]
InChIInChI=1S/C22H46N2O2.2BrH/c1-23(15-19-25-20-16-23)13-11-9-7-5-3-4-6-8-10-12-14-24(2)17-21-26-22-18-24;;/h3-22H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyLRBKMRQKHYCENZ-UHFFFAOYSA-L
XLogP-2.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.43
LogP ≤ 5-2.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[12-(4-methylmorpholin-4-ium-4-yl)dodecyl]morpholin-4-ium dibromide?
The IUPAC name of 4-methyl-4-[12-(4-methylmorpholin-4-ium-4-yl)dodecyl]morpholin-4-ium dibromide (CID 11519370) is 4-methyl-4-[12-(4-methylmorpholin-4-ium-4-yl)dodecyl]morpholin-4-ium dibromide.
What is the SMILES notation for 4-methyl-4-[12-(4-methylmorpholin-4-ium-4-yl)dodecyl]morpholin-4-ium dibromide?
The canonical SMILES for 4-methyl-4-[12-(4-methylmorpholin-4-ium-4-yl)dodecyl]morpholin-4-ium dibromide is C[N+]1(CCCCCCCCCCCC[N+]2(C)CCOCC2)CCOCC1.[Br-].[Br-].
What is the InChIKey of 4-methyl-4-[12-(4-methylmorpholin-4-ium-4-yl)dodecyl]morpholin-4-ium dibromide?
The InChIKey is LRBKMRQKHYCENZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H46N2O2.2BrH/c1-23(15-19-25-20-16-23)13-11-9-7-5-3-4-6-8-10-12-14-24(2)17-21-26-22-18-24;;/h3-22H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 4-methyl-4-[12-(4-methylmorpholin-4-ium-4-yl)dodecyl]morpholin-4-ium dibromide?
4-methyl-4-[12-(4-methylmorpholin-4-ium-4-yl)dodecyl]morpholin-4-ium dibromide has a molecular weight of 530.43 g/mol, XLogP of -2.15, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[12-(4-methylmorpholin-4-ium-4-yl)dodecyl]morpholin-4-ium dibromide is sourced from PubChem (CID 11519370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).