4-pyridin-1-ium-4-yl-1-[[4-[4-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium

C34H30N4+4 — CID 102048437

IUPAC4-pyridin-1-ium-4-yl-1-[[4-[4-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium
SMILESc1cc(-c2cc[n+](Cc3ccc(-c4ccc(C[n+]5ccc(-c6cc[nH+]cc6)cc5)cc4)cc3)cc2)cc[nH+]1
InChIInChI=1S/C34H28N4/c1-5-29(6-2-27(1)25-37-21-13-33(14-22-37)31-9-17-35-18-10-31)30-7-3-28(4-8-30)26-38-23-15-34(16-24-38)32-11-19-36-20-12-32/h1-24H,25-26H2/q+2/p+2
InChIKeyMNSHVHVDAHCOAJ-UHFFFAOYSA-P
MW494.64 g/mol
LogP4.99
Rot. Bonds7

About 4-pyridin-1-ium-4-yl-1-[[4-[4-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium

4-pyridin-1-ium-4-yl-1-[[4-[4-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium (PubChem CID 102048437) has the molecular formula C34H30N4+4 and a molecular weight of 494.64 g/mol. Its IUPAC name is 4-pyridin-1-ium-4-yl-1-[[4-[4-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium.

Molecular Properties

Compound Name4-pyridin-1-ium-4-yl-1-[[4-[4-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium
PubChem CID102048437
Molecular FormulaC34H30N4+4
Molecular Weight494.64 g/mol
Exact Mass494.24
IUPAC Name4-pyridin-1-ium-4-yl-1-[[4-[4-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium
SMILESc1cc(-c2cc[n+](Cc3ccc(-c4ccc(C[n+]5ccc(-c6cc[nH+]cc6)cc5)cc4)cc3)cc2)cc[nH+]1
InChIInChI=1S/C34H28N4/c1-5-29(6-2-27(1)25-37-21-13-33(14-22-37)31-9-17-35-18-10-31)30-7-3-28(4-8-30)26-38-23-15-34(16-24-38)32-11-19-36-20-12-32/h1-24H,25-26H2/q+2/p+2
InChIKeyMNSHVHVDAHCOAJ-UHFFFAOYSA-P
XLogP4.99
TPSA36.04 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-pyridin-1-ium-4-yl-1-[[4-[4-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-4-[1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 89253840
5-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]benzene-1,3-dicarboxylic acid
CID 102496695
1-benzyl-4-phenylpyridin-1-ium chloride
CID 10468957
1-[(4-methylphenyl)methyl]-4-pyridin-4-ylpyridin-1-ium
CID 71342806
1-(2-propan-2-yloxyethyl)-4-pyridin-1-ium-4-ylpyridin-1-ium
CID 67240890
4-[3-[3,5-bis[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-5-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium
CID 162779030
1-[(4-methoxyphenyl)methyl]-4-[1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 129061302
4-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dibromide
CID 56957121
4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid
CID 86074431
1-heptyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bromide;chloride
CID 172790212
oxo-[2-(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)ethylidyne]-λ5-phosphane dibromide
CID 141066301
4-azulen-2-yl-1-benzylpyridin-1-ium
CID 139730887

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-1-ium-4-yl-1-[[4-[4-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium?
The IUPAC name of 4-pyridin-1-ium-4-yl-1-[[4-[4-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium (CID 102048437) is 4-pyridin-1-ium-4-yl-1-[[4-[4-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium.
What is the SMILES notation for 4-pyridin-1-ium-4-yl-1-[[4-[4-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium?
The canonical SMILES for 4-pyridin-1-ium-4-yl-1-[[4-[4-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium is c1cc(-c2cc[n+](Cc3ccc(-c4ccc(C[n+]5ccc(-c6cc[nH+]cc6)cc5)cc4)cc3)cc2)cc[nH+]1.
What is the InChIKey of 4-pyridin-1-ium-4-yl-1-[[4-[4-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium?
The InChIKey is MNSHVHVDAHCOAJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C34H28N4/c1-5-29(6-2-27(1)25-37-21-13-33(14-22-37)31-9-17-35-18-10-31)30-7-3-28(4-8-30)26-38-23-15-34(16-24-38)32-11-19-36-20-12-32/h1-24H,25-26H2/q+2/p+2.
What are the key properties of 4-pyridin-1-ium-4-yl-1-[[4-[4-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium?
4-pyridin-1-ium-4-yl-1-[[4-[4-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium has a molecular weight of 494.64 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-1-ium-4-yl-1-[[4-[4-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium is sourced from PubChem (CID 102048437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).