4-[[3,5-bis[(1-methylpyridin-1-ium-4-yl)methyl]phenyl]methyl]-1-methylpyridin-1-ium

C27H30N3+3 — CID 58964020

IUPAC4-[[3,5-bis[(1-methylpyridin-1-ium-4-yl)methyl]phenyl]methyl]-1-methylpyridin-1-ium
SMILESC[n+]1ccc(Cc2cc(Cc3cc[n+](C)cc3)cc(Cc3cc[n+](C)cc3)c2)cc1
InChIInChI=1S/C27H30N3/c1-28-10-4-22(5-11-28)16-25-19-26(17-23-6-12-29(2)13-7-23)21-27(20-25)18-24-8-14-30(3)15-9-24/h4-15,19-21H,16-18H2,1-3H3/q+3
InChIKeyYEHNGKIRLVZABP-UHFFFAOYSA-N
MW396.56 g/mol
LogP2.93
Rot. Bonds6

About 4-[[3,5-bis[(1-methylpyridin-1-ium-4-yl)methyl]phenyl]methyl]-1-methylpyridin-1-ium

4-[[3,5-bis[(1-methylpyridin-1-ium-4-yl)methyl]phenyl]methyl]-1-methylpyridin-1-ium (PubChem CID 58964020) has the molecular formula C27H30N3+3 and a molecular weight of 396.56 g/mol. Its IUPAC name is 4-[[3,5-bis[(1-methylpyridin-1-ium-4-yl)methyl]phenyl]methyl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name4-[[3,5-bis[(1-methylpyridin-1-ium-4-yl)methyl]phenyl]methyl]-1-methylpyridin-1-ium
PubChem CID58964020
Molecular FormulaC27H30N3+3
Molecular Weight396.56 g/mol
Exact Mass396.24
IUPAC Name4-[[3,5-bis[(1-methylpyridin-1-ium-4-yl)methyl]phenyl]methyl]-1-methylpyridin-1-ium
SMILESC[n+]1ccc(Cc2cc(Cc3cc[n+](C)cc3)cc(Cc3cc[n+](C)cc3)c2)cc1
InChIInChI=1S/C27H30N3/c1-28-10-4-22(5-11-28)16-25-19-26(17-23-6-12-29(2)13-7-23)21-27(20-25)18-24-8-14-30(3)15-9-24/h4-15,19-21H,16-18H2,1-3H3/q+3
InChIKeyYEHNGKIRLVZABP-UHFFFAOYSA-N
XLogP2.93
TPSA11.64 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Paraquat dichloride
CID 15938
Paraquat
CID 15939
Azatadine
CID 19861
4-Phenylpyridine
CID 13651
4,4'-Bipyridine
CID 11107
4-(3-Phenylpropyl)pyridine
CID 74937
4-Benzylpyridine
CID 16458
1,3-Bis(4-pyridyl)propane
CID 87019
1-Methyl-4-phenylpyridinium
CID 39484
3-Benzhydrylpyridine
CID 77251
Miripirium
CID 17672
4-Benzhydrylpyridine
CID 77252

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis[(1-methylpyridin-1-ium-4-yl)methyl]phenyl]methyl]-1-methylpyridin-1-ium?
The IUPAC name of 4-[[3,5-bis[(1-methylpyridin-1-ium-4-yl)methyl]phenyl]methyl]-1-methylpyridin-1-ium (CID 58964020) is 4-[[3,5-bis[(1-methylpyridin-1-ium-4-yl)methyl]phenyl]methyl]-1-methylpyridin-1-ium.
What is the SMILES notation for 4-[[3,5-bis[(1-methylpyridin-1-ium-4-yl)methyl]phenyl]methyl]-1-methylpyridin-1-ium?
The canonical SMILES for 4-[[3,5-bis[(1-methylpyridin-1-ium-4-yl)methyl]phenyl]methyl]-1-methylpyridin-1-ium is C[n+]1ccc(Cc2cc(Cc3cc[n+](C)cc3)cc(Cc3cc[n+](C)cc3)c2)cc1.
What is the InChIKey of 4-[[3,5-bis[(1-methylpyridin-1-ium-4-yl)methyl]phenyl]methyl]-1-methylpyridin-1-ium?
The InChIKey is YEHNGKIRLVZABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N3/c1-28-10-4-22(5-11-28)16-25-19-26(17-23-6-12-29(2)13-7-23)21-27(20-25)18-24-8-14-30(3)15-9-24/h4-15,19-21H,16-18H2,1-3H3/q+3.
What are the key properties of 4-[[3,5-bis[(1-methylpyridin-1-ium-4-yl)methyl]phenyl]methyl]-1-methylpyridin-1-ium?
4-[[3,5-bis[(1-methylpyridin-1-ium-4-yl)methyl]phenyl]methyl]-1-methylpyridin-1-ium has a molecular weight of 396.56 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis[(1-methylpyridin-1-ium-4-yl)methyl]phenyl]methyl]-1-methylpyridin-1-ium is sourced from PubChem (CID 58964020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).