1-methyl-4-(1-undec-10-enylpyridin-1-ium-4-yl)pyridin-1-ium dibromide

C22H32Br2N2 — CID 72696578

IUPAC1-methyl-4-(1-undec-10-enylpyridin-1-ium-4-yl)pyridin-1-ium dibromide
SMILESC=CCCCCCCCCC[n+]1ccc(-c2cc[n+](C)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C22H32N2.2BrH/c1-3-4-5-6-7-8-9-10-11-16-24-19-14-22(15-20-24)21-12-17-23(2)18-13-21;;/h3,12-15,17-20H,1,4-11,16H2,2H3;2*1H/q+2;;/p-2
InChIKeyMOMHXAJTWYBARZ-UHFFFAOYSA-L
MW484.32 g/mol
LogP-1.22
Rot. Bonds11

About 1-methyl-4-(1-undec-10-enylpyridin-1-ium-4-yl)pyridin-1-ium dibromide

1-methyl-4-(1-undec-10-enylpyridin-1-ium-4-yl)pyridin-1-ium dibromide (PubChem CID 72696578) has the molecular formula C22H32Br2N2 and a molecular weight of 484.32 g/mol. Its IUPAC name is 1-methyl-4-(1-undec-10-enylpyridin-1-ium-4-yl)pyridin-1-ium dibromide.

Molecular Properties

Compound Name1-methyl-4-(1-undec-10-enylpyridin-1-ium-4-yl)pyridin-1-ium dibromide
PubChem CID72696578
Molecular FormulaC22H32Br2N2
Molecular Weight484.32 g/mol
Exact Mass482.09
IUPAC Name1-methyl-4-(1-undec-10-enylpyridin-1-ium-4-yl)pyridin-1-ium dibromide
SMILESC=CCCCCCCCCC[n+]1ccc(-c2cc[n+](C)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C22H32N2.2BrH/c1-3-4-5-6-7-8-9-10-11-16-24-19-14-22(15-20-24)21-12-17-23(2)18-13-21;;/h3,12-15,17-20H,1,4-11,16H2,2H3;2*1H/q+2;;/p-2
InChIKeyMOMHXAJTWYBARZ-UHFFFAOYSA-L
XLogP-1.22
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.32
LogP ≤ 5-1.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-(1-undec-10-enylpyridin-1-ium-4-yl)pyridin-1-ium
CID 72696579
1-methyl-4-[1-[12-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 101013957
1-methyl-4-[1-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium tetrachloride
CID 11734241
1-methyl-4-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 68546640
3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propan-1-amine
CID 71375197
1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;1-methyl-4-[1-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 157277312
1-dec-9-enylpyridin-1-ium chloride
CID 67583999
1-methyl-4-[1-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium tetraperchlorate
CID 13234747
1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide
CID 54607465
2-[4-[1-[10-[4-[1-[10-[4-[1-(2-aminoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanamine
CID 102410007
1-methyl-4-pent-4-enylpyridin-1-ium
CID 59152861
5,10,15,20-tetrakis(1-hex-5-enylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
CID 135837143

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(1-undec-10-enylpyridin-1-ium-4-yl)pyridin-1-ium dibromide?
The IUPAC name of 1-methyl-4-(1-undec-10-enylpyridin-1-ium-4-yl)pyridin-1-ium dibromide (CID 72696578) is 1-methyl-4-(1-undec-10-enylpyridin-1-ium-4-yl)pyridin-1-ium dibromide.
What is the SMILES notation for 1-methyl-4-(1-undec-10-enylpyridin-1-ium-4-yl)pyridin-1-ium dibromide?
The canonical SMILES for 1-methyl-4-(1-undec-10-enylpyridin-1-ium-4-yl)pyridin-1-ium dibromide is C=CCCCCCCCCC[n+]1ccc(-c2cc[n+](C)cc2)cc1.[Br-].[Br-].
What is the InChIKey of 1-methyl-4-(1-undec-10-enylpyridin-1-ium-4-yl)pyridin-1-ium dibromide?
The InChIKey is MOMHXAJTWYBARZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H32N2.2BrH/c1-3-4-5-6-7-8-9-10-11-16-24-19-14-22(15-20-24)21-12-17-23(2)18-13-21;;/h3,12-15,17-20H,1,4-11,16H2,2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-methyl-4-(1-undec-10-enylpyridin-1-ium-4-yl)pyridin-1-ium dibromide?
1-methyl-4-(1-undec-10-enylpyridin-1-ium-4-yl)pyridin-1-ium dibromide has a molecular weight of 484.32 g/mol, XLogP of -1.22, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(1-undec-10-enylpyridin-1-ium-4-yl)pyridin-1-ium dibromide is sourced from PubChem (CID 72696578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).