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

C38H40N6+4 — CID 101197284

IUPAC3-methyl-4-[3-methyl-1-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]-1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]pyridin-1-ium
SMILESCc1ccnc(-c2cc(C[n+]3ccc(-c4cc[n+](CCC[n+]5ccc(-c6cc[n+](C)cc6)cc5)cc4C)c(C)c3)ccn2)c1
InChIInChI=1S/C38H40N6/c1-29-6-14-39-37(24-29)38-25-32(7-15-40-38)28-44-23-13-36(31(3)27-44)35-12-22-43(26-30(35)2)17-5-16-42-20-10-34(11-21-42)33-8-18-41(4)19-9-33/h6-15,18-27H,5,16-17,28H2,1-4H3/q+4
InChIKeySWIFFXGRYFZXTJ-UHFFFAOYSA-N
MW580.78 g/mol
LogP5.23
Rot. Bonds9

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

3-methyl-4-[3-methyl-1-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]-1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]pyridin-1-ium (PubChem CID 101197284) has the molecular formula C38H40N6+4 and a molecular weight of 580.78 g/mol. Its IUPAC name is 3-methyl-4-[3-methyl-1-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]-1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]pyridin-1-ium.

Molecular Properties

Compound Name3-methyl-4-[3-methyl-1-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]-1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]pyridin-1-ium
PubChem CID101197284
Molecular FormulaC38H40N6+4
Molecular Weight580.78 g/mol
Exact Mass580.33
IUPAC Name3-methyl-4-[3-methyl-1-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]-1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]pyridin-1-ium
SMILESCc1ccnc(-c2cc(C[n+]3ccc(-c4cc[n+](CCC[n+]5ccc(-c6cc[n+](C)cc6)cc5)cc4C)c(C)c3)ccn2)c1
InChIInChI=1S/C38H40N6/c1-29-6-14-39-37(24-29)38-25-32(7-15-40-38)28-44-23-13-36(31(3)27-44)35-12-22-43(26-30(35)2)17-5-16-42-20-10-34(11-21-42)33-8-18-41(4)19-9-33/h6-15,18-27H,5,16-17,28H2,1-4H3/q+4
InChIKeySWIFFXGRYFZXTJ-UHFFFAOYSA-N
XLogP5.23
TPSA41.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.78
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-4-[3-methyl-1-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]-1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]pyridin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

2-(4-methyl-2-pyridinyl)-4-[[4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]pyridine
CID 100986621
3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propan-1-amine
CID 71375197
2-(4-hexadecyl-2-pyridinyl)-4-methylpyridine
CID 12820693
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
2-(4-methyl-2-pyridinyl)-5-octyl-3H-imidazo[4,5-c]pyridin-5-ium
CID 15083181
2-[4-(bromomethyl)-2-pyridinyl]-4-methylpyridine;2-(4-ethyl-2-pyridinyl)-4-methylpyridine
CID 159642899
copper;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine)
CID 23557697
tris(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);ruthenium(2+)
CID 154828609
1-methyl-4-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 68546640
1-methyl-4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 3495746
2-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]ethanol
CID 14324169
trimethoxy-[3-[4-[(E)-2-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]ethenyl]pyridin-1-ium-1-yl]propyl]silane
CID 58177708

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-methyl-1-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]-1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]pyridin-1-ium?
The IUPAC name of 3-methyl-4-[3-methyl-1-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]-1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]pyridin-1-ium (CID 101197284) is 3-methyl-4-[3-methyl-1-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]-1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]pyridin-1-ium.
What is the SMILES notation for 3-methyl-4-[3-methyl-1-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]-1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]pyridin-1-ium?
The canonical SMILES for 3-methyl-4-[3-methyl-1-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]-1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]pyridin-1-ium is Cc1ccnc(-c2cc(C[n+]3ccc(-c4cc[n+](CCC[n+]5ccc(-c6cc[n+](C)cc6)cc5)cc4C)c(C)c3)ccn2)c1.
What is the InChIKey of 3-methyl-4-[3-methyl-1-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]-1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]pyridin-1-ium?
The InChIKey is SWIFFXGRYFZXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N6/c1-29-6-14-39-37(24-29)38-25-32(7-15-40-38)28-44-23-13-36(31(3)27-44)35-12-22-43(26-30(35)2)17-5-16-42-20-10-34(11-21-42)33-8-18-41(4)19-9-33/h6-15,18-27H,5,16-17,28H2,1-4H3/q+4.
What are the key properties of 3-methyl-4-[3-methyl-1-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]-1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]pyridin-1-ium?
3-methyl-4-[3-methyl-1-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]-1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]pyridin-1-ium has a molecular weight of 580.78 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-methyl-1-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]-1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]pyridin-1-ium is sourced from PubChem (CID 101197284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).