1-methyl-2-[1-[4-[3-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-yl]pyridin-1-ium

C26H30N4+4 — CID 4658052

IUPAC1-methyl-2-[1-[4-[3-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-yl]pyridin-1-ium
SMILESC[n+]1ccccc1-c1ccc[n+](CCCC[n+]2cccc(-c3cccc[n+]3C)c2)c1
InChIInChI=1S/C26H30N4/c1-27-15-5-3-13-25(27)23-11-9-19-29(21-23)17-7-8-18-30-20-10-12-24(22-30)26-14-4-6-16-28(26)2/h3-6,9-16,19-22H,7-8,17-18H2,1-2H3/q+4
InChIKeyBPFUXFQSRZMJNI-UHFFFAOYSA-N
MW398.55 g/mol
LogP2.72
Rot. Bonds7

About 1-methyl-2-[1-[4-[3-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-yl]pyridin-1-ium

1-methyl-2-[1-[4-[3-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-yl]pyridin-1-ium (PubChem CID 4658052) has the molecular formula C26H30N4+4 and a molecular weight of 398.55 g/mol. Its IUPAC name is 1-methyl-2-[1-[4-[3-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-[1-[4-[3-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-yl]pyridin-1-ium
PubChem CID4658052
Molecular FormulaC26H30N4+4
Molecular Weight398.55 g/mol
Exact Mass398.24
IUPAC Name1-methyl-2-[1-[4-[3-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-yl]pyridin-1-ium
SMILESC[n+]1ccccc1-c1ccc[n+](CCCC[n+]2cccc(-c3cccc[n+]3C)c2)c1
InChIInChI=1S/C26H30N4/c1-27-15-5-3-13-25(27)23-11-9-19-29(21-23)17-7-8-18-30-20-10-12-24(22-30)26-14-4-6-16-28(26)2/h3-6,9-16,19-22H,7-8,17-18H2,1-2H3/q+4
InChIKeyBPFUXFQSRZMJNI-UHFFFAOYSA-N
XLogP2.72
TPSA15.52 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 52.72
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_1', 'substructure': 'N/A'}

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Related Compounds

1-tetradecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide
CID 118708472
3-phenyl-1-[4-[2-[4-(3-phenylpyridin-1-ium-1-yl)butyl]phenyl]butyl]pyridin-1-ium
CID 72721368
3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium ditetrafluoroborate
CID 11519119
1-methyl-2-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium dichloride
CID 69331009
1-decyl-3-[4-[4-(1-decylpyridin-1-ium-3-yl)phenoxy]phenyl]pyridin-1-ium
CID 172799994
3-methyl-1-nonadecylpyridin-1-ium
CID 69388390
3,5-bis(1-methylpyridin-1-ium-2-yl)pyridine
CID 145493796
3-methyl-1-[11-(3-methylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium diiodide
CID 46890477
4-(1-hexylpyridin-1-ium-3-yl)-1-(1-hexylpyridin-1-ium-4-yl)-2,6-bis(4-methylphenyl)pyridin-1-ium tritetrafluoroborate
CID 153440346
2-(7-pyridin-1-ium-1-ylheptyl)isoquinolin-2-ium
CID 72724836
1-butyl-3,5-diphenylpyridin-1-ium
CID 71382796
1-pentyl-4-[1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 102431156

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[1-[4-[3-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-yl]pyridin-1-ium?
The IUPAC name of 1-methyl-2-[1-[4-[3-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-yl]pyridin-1-ium (CID 4658052) is 1-methyl-2-[1-[4-[3-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-yl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-[1-[4-[3-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-yl]pyridin-1-ium?
The canonical SMILES for 1-methyl-2-[1-[4-[3-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-yl]pyridin-1-ium is C[n+]1ccccc1-c1ccc[n+](CCCC[n+]2cccc(-c3cccc[n+]3C)c2)c1.
What is the InChIKey of 1-methyl-2-[1-[4-[3-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-yl]pyridin-1-ium?
The InChIKey is BPFUXFQSRZMJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4/c1-27-15-5-3-13-25(27)23-11-9-19-29(21-23)17-7-8-18-30-20-10-12-24(22-30)26-14-4-6-16-28(26)2/h3-6,9-16,19-22H,7-8,17-18H2,1-2H3/q+4.
What are the key properties of 1-methyl-2-[1-[4-[3-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-yl]pyridin-1-ium?
1-methyl-2-[1-[4-[3-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-yl]pyridin-1-ium has a molecular weight of 398.55 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[1-[4-[3-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-yl]pyridin-1-ium is sourced from PubChem (CID 4658052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).