1-methyl-1-[6-[4-[6-(1-methylpiperidin-1-ium-1-yl)hexyl]phenyl]hexyl]piperidin-1-ium dibromide

C30H54Br2N2 — CID 19907440

IUPAC1-methyl-1-[6-[4-[6-(1-methylpiperidin-1-ium-1-yl)hexyl]phenyl]hexyl]piperidin-1-ium dibromide
SMILESC[N+]1(CCCCCCc2ccc(CCCCCC[N+]3(C)CCCCC3)cc2)CCCCC1.[Br-].[Br-]
InChIInChI=1S/C30H54N2.2BrH/c1-31(25-13-7-14-26-31)23-11-5-3-9-17-29-19-21-30(22-20-29)18-10-4-6-12-24-32(2)27-15-8-16-28-32;;/h19-22H,3-18,23-28H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyRQLSNCRLXUDGOM-UHFFFAOYSA-L
MW602.58 g/mol
LogP1.16
Rot. Bonds14

About 1-methyl-1-[6-[4-[6-(1-methylpiperidin-1-ium-1-yl)hexyl]phenyl]hexyl]piperidin-1-ium dibromide

1-methyl-1-[6-[4-[6-(1-methylpiperidin-1-ium-1-yl)hexyl]phenyl]hexyl]piperidin-1-ium dibromide (PubChem CID 19907440) has the molecular formula C30H54Br2N2 and a molecular weight of 602.58 g/mol. Its IUPAC name is 1-methyl-1-[6-[4-[6-(1-methylpiperidin-1-ium-1-yl)hexyl]phenyl]hexyl]piperidin-1-ium dibromide.

Molecular Properties

Compound Name1-methyl-1-[6-[4-[6-(1-methylpiperidin-1-ium-1-yl)hexyl]phenyl]hexyl]piperidin-1-ium dibromide
PubChem CID19907440
Molecular FormulaC30H54Br2N2
Molecular Weight602.58 g/mol
Exact Mass600.27
IUPAC Name1-methyl-1-[6-[4-[6-(1-methylpiperidin-1-ium-1-yl)hexyl]phenyl]hexyl]piperidin-1-ium dibromide
SMILESC[N+]1(CCCCCCc2ccc(CCCCCC[N+]3(C)CCCCC3)cc2)CCCCC1.[Br-].[Br-]
InChIInChI=1S/C30H54N2.2BrH/c1-31(25-13-7-14-26-31)23-11-5-3-9-17-29-19-21-30(22-20-29)18-10-4-6-12-24-32(2)27-15-8-16-28-32;;/h19-22H,3-18,23-28H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyRQLSNCRLXUDGOM-UHFFFAOYSA-L
XLogP1.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.58
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-methyl-1-[6-[4-[6-(1-methylpiperidin-1-ium-1-yl)hexyl]phenyl]hexyl]piperidin-1-ium dibromide with MolForge

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Related Compounds

1-methyl-1-[10-(1-methylpiperidin-1-ium-1-yl)decyl]piperidin-1-ium
CID 3048054
1-hexadecyl-1-methylazocan-1-ium bromide
CID 44612945
6-(1-methylpiperidin-1-ium-1-yl)hexan-1-ol bromide
CID 89439291
9-(1-methylpyrrolidin-1-ium-1-yl)nonane-1-thiol
CID 118937449
1,1-diethylpyrrolidin-1-ium;1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium;1-ethyl-1-[5-(1-methylpiperidin-1-ium-1-yl)pentyl]piperidin-1-ium
CID 158691923
1-methyl-1-undecylpyrrolidin-1-ium cyanide
CID 171570218
2-[4-(1-methylpiperidin-1-ium-1-yl)butyl]guanidine
CID 24842900
2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]phenyl]ethyl]phenyl]ethanone iodide
CID 54604343
1,1-bis[3-(4-ethoxyphenyl)propyl]piperidin-1-ium
CID 137440377
1-methyl-1-propylpiperidin-1-ium;1-methyl-1-propylpyrrolidin-1-ium
CID 160666992
1-heptyl-1-methylpyrrolidin-1-ium;methanesulfonate
CID 171569555
potassium 10-(1-methylpyrrolidin-1-ium-1-yl)decanoate
CID 171431775

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[6-[4-[6-(1-methylpiperidin-1-ium-1-yl)hexyl]phenyl]hexyl]piperidin-1-ium dibromide?
The IUPAC name of 1-methyl-1-[6-[4-[6-(1-methylpiperidin-1-ium-1-yl)hexyl]phenyl]hexyl]piperidin-1-ium dibromide (CID 19907440) is 1-methyl-1-[6-[4-[6-(1-methylpiperidin-1-ium-1-yl)hexyl]phenyl]hexyl]piperidin-1-ium dibromide.
What is the SMILES notation for 1-methyl-1-[6-[4-[6-(1-methylpiperidin-1-ium-1-yl)hexyl]phenyl]hexyl]piperidin-1-ium dibromide?
The canonical SMILES for 1-methyl-1-[6-[4-[6-(1-methylpiperidin-1-ium-1-yl)hexyl]phenyl]hexyl]piperidin-1-ium dibromide is C[N+]1(CCCCCCc2ccc(CCCCCC[N+]3(C)CCCCC3)cc2)CCCCC1.[Br-].[Br-].
What is the InChIKey of 1-methyl-1-[6-[4-[6-(1-methylpiperidin-1-ium-1-yl)hexyl]phenyl]hexyl]piperidin-1-ium dibromide?
The InChIKey is RQLSNCRLXUDGOM-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H54N2.2BrH/c1-31(25-13-7-14-26-31)23-11-5-3-9-17-29-19-21-30(22-20-29)18-10-4-6-12-24-32(2)27-15-8-16-28-32;;/h19-22H,3-18,23-28H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-methyl-1-[6-[4-[6-(1-methylpiperidin-1-ium-1-yl)hexyl]phenyl]hexyl]piperidin-1-ium dibromide?
1-methyl-1-[6-[4-[6-(1-methylpiperidin-1-ium-1-yl)hexyl]phenyl]hexyl]piperidin-1-ium dibromide has a molecular weight of 602.58 g/mol, XLogP of 1.16, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[6-[4-[6-(1-methylpiperidin-1-ium-1-yl)hexyl]phenyl]hexyl]piperidin-1-ium dibromide is sourced from PubChem (CID 19907440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).