1-[[4-(anthracen-9-ylmethoxymethyl)phenyl]methyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium

C34H30N2O+2 — CID 24857124

IUPAC1-[[4-(anthracen-9-ylmethoxymethyl)phenyl]methyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESC[n+]1ccc(-c2cc[n+](Cc3ccc(COCc4c5ccccc5cc5ccccc45)cc3)cc2)cc1
InChIInChI=1S/C34H30N2O/c1-35-18-14-28(15-19-35)29-16-20-36(21-17-29)23-26-10-12-27(13-11-26)24-37-25-34-32-8-4-2-6-30(32)22-31-7-3-5-9-33(31)34/h2-22H,23-25H2,1H3/q+2
InChIKeyNEJMVJOFHYVMDW-UHFFFAOYSA-N
MW482.63 g/mol
LogP6.54
Rot. Bonds7

About 1-[[4-(anthracen-9-ylmethoxymethyl)phenyl]methyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium

1-[[4-(anthracen-9-ylmethoxymethyl)phenyl]methyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium (PubChem CID 24857124) has the molecular formula C34H30N2O+2 and a molecular weight of 482.63 g/mol. Its IUPAC name is 1-[[4-(anthracen-9-ylmethoxymethyl)phenyl]methyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium.

Molecular Properties

Compound Name1-[[4-(anthracen-9-ylmethoxymethyl)phenyl]methyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium
PubChem CID24857124
Molecular FormulaC34H30N2O+2
Molecular Weight482.63 g/mol
Exact Mass482.23
IUPAC Name1-[[4-(anthracen-9-ylmethoxymethyl)phenyl]methyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESC[n+]1ccc(-c2cc[n+](Cc3ccc(COCc4c5ccccc5cc5ccccc45)cc3)cc2)cc1
InChIInChI=1S/C34H30N2O/c1-35-18-14-28(15-19-35)29-16-20-36(21-17-29)23-26-10-12-27(13-11-26)24-37-25-34-32-8-4-2-6-30(32)22-31-7-3-5-9-33(31)34/h2-22H,23-25H2,1H3/q+2
InChIKeyNEJMVJOFHYVMDW-UHFFFAOYSA-N
XLogP6.54
TPSA16.99 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.63
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(anthracen-9-ylmethoxymethyl)phenyl]methyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium?
The IUPAC name of 1-[[4-(anthracen-9-ylmethoxymethyl)phenyl]methyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium (CID 24857124) is 1-[[4-(anthracen-9-ylmethoxymethyl)phenyl]methyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium.
What is the SMILES notation for 1-[[4-(anthracen-9-ylmethoxymethyl)phenyl]methyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium?
The canonical SMILES for 1-[[4-(anthracen-9-ylmethoxymethyl)phenyl]methyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium is C[n+]1ccc(-c2cc[n+](Cc3ccc(COCc4c5ccccc5cc5ccccc45)cc3)cc2)cc1.
What is the InChIKey of 1-[[4-(anthracen-9-ylmethoxymethyl)phenyl]methyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium?
The InChIKey is NEJMVJOFHYVMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O/c1-35-18-14-28(15-19-35)29-16-20-36(21-17-29)23-26-10-12-27(13-11-26)24-37-25-34-32-8-4-2-6-30(32)22-31-7-3-5-9-33(31)34/h2-22H,23-25H2,1H3/q+2.
What are the key properties of 1-[[4-(anthracen-9-ylmethoxymethyl)phenyl]methyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium?
1-[[4-(anthracen-9-ylmethoxymethyl)phenyl]methyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium has a molecular weight of 482.63 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(anthracen-9-ylmethoxymethyl)phenyl]methyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium is sourced from PubChem (CID 24857124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).