1-[[3,6-dibutoxy-7-[(4-methylpyridin-1-ium-1-yl)methyl]naphthalen-2-yl]methyl]-4-methylpyridin-1-ium

C32H40N2O2+2 — CID 134942082

IUPAC1-[[3,6-dibutoxy-7-[(4-methylpyridin-1-ium-1-yl)methyl]naphthalen-2-yl]methyl]-4-methylpyridin-1-ium
SMILESCCCCOc1cc2cc(OCCCC)c(C[n+]3ccc(C)cc3)cc2cc1C[n+]1ccc(C)cc1
InChIInChI=1S/C32H40N2O2/c1-5-7-17-35-31-21-28-22-32(36-18-8-6-2)30(24-34-15-11-26(4)12-16-34)20-27(28)19-29(31)23-33-13-9-25(3)10-14-33/h9-16,19-22H,5-8,17-18,23-24H2,1-4H3/q+2
InChIKeyLBAUDJUDLZBNEI-UHFFFAOYSA-N
MW484.68 g/mol
LogP6.49
Rot. Bonds12

About 1-[[3,6-dibutoxy-7-[(4-methylpyridin-1-ium-1-yl)methyl]naphthalen-2-yl]methyl]-4-methylpyridin-1-ium

1-[[3,6-dibutoxy-7-[(4-methylpyridin-1-ium-1-yl)methyl]naphthalen-2-yl]methyl]-4-methylpyridin-1-ium (PubChem CID 134942082) has the molecular formula C32H40N2O2+2 and a molecular weight of 484.68 g/mol. Its IUPAC name is 1-[[3,6-dibutoxy-7-[(4-methylpyridin-1-ium-1-yl)methyl]naphthalen-2-yl]methyl]-4-methylpyridin-1-ium.

Molecular Properties

Compound Name1-[[3,6-dibutoxy-7-[(4-methylpyridin-1-ium-1-yl)methyl]naphthalen-2-yl]methyl]-4-methylpyridin-1-ium
PubChem CID134942082
Molecular FormulaC32H40N2O2+2
Molecular Weight484.68 g/mol
Exact Mass484.31
IUPAC Name1-[[3,6-dibutoxy-7-[(4-methylpyridin-1-ium-1-yl)methyl]naphthalen-2-yl]methyl]-4-methylpyridin-1-ium
SMILESCCCCOc1cc2cc(OCCCC)c(C[n+]3ccc(C)cc3)cc2cc1C[n+]1ccc(C)cc1
InChIInChI=1S/C32H40N2O2/c1-5-7-17-35-31-21-28-22-32(36-18-8-6-2)30(24-34-15-11-26(4)12-16-34)20-27(28)19-29(31)23-33-13-9-25(3)10-14-33/h9-16,19-22H,5-8,17-18,23-24H2,1-4H3/q+2
InChIKeyLBAUDJUDLZBNEI-UHFFFAOYSA-N
XLogP6.49
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[[3,6-dibutoxy-7-[(4-methylpyridin-1-ium-1-yl)methyl]naphthalen-2-yl]methyl]-4-methylpyridin-1-ium with MolForge

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Related Compounds

4-(6-Methoxynaphthalen-2-yl)isoquinoline
CID 24754344
3-(6-Methoxynaphthalen-2-yl)-4-methylpyridine
CID 25034430
3-(6-Methoxynaphthalen-2-yl)pyridine
CID 11506923
3-(6-Ethoxynaphthalen-2-yl)pyridine
CID 11557864
4-{2-(2-Carboxy-ethyl)-3-[6-(3,5-di-pyridin-4-yl-phenoxy)-hexyl]-phenoxy}-butyric acid
CID 25174150
3-Ethoxy-5-(6-methoxynaphthalen-2-yl)pyridine
CID 25034346
3-(6-Methoxynaphthalen-2-yl)-5-phenylpyridine
CID 25034426
4-(6-Methoxy-3-methylnaphthalen-2-yl)isoquinoline
CID 25034427
3-(3-Benzyl-6-methoxynaphthalen-2-yl)pyridine
CID 25129117
3-[3-(4-Methoxybenzyl)naphthalen-2-yl]pyridine
CID 25130848
[4-(7-Piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanesulfonamide
CID 42618141
[3-(7-Piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanamine
CID 42618142

Frequently Asked Questions

What is the IUPAC name of 1-[[3,6-dibutoxy-7-[(4-methylpyridin-1-ium-1-yl)methyl]naphthalen-2-yl]methyl]-4-methylpyridin-1-ium?
The IUPAC name of 1-[[3,6-dibutoxy-7-[(4-methylpyridin-1-ium-1-yl)methyl]naphthalen-2-yl]methyl]-4-methylpyridin-1-ium (CID 134942082) is 1-[[3,6-dibutoxy-7-[(4-methylpyridin-1-ium-1-yl)methyl]naphthalen-2-yl]methyl]-4-methylpyridin-1-ium.
What is the SMILES notation for 1-[[3,6-dibutoxy-7-[(4-methylpyridin-1-ium-1-yl)methyl]naphthalen-2-yl]methyl]-4-methylpyridin-1-ium?
The canonical SMILES for 1-[[3,6-dibutoxy-7-[(4-methylpyridin-1-ium-1-yl)methyl]naphthalen-2-yl]methyl]-4-methylpyridin-1-ium is CCCCOc1cc2cc(OCCCC)c(C[n+]3ccc(C)cc3)cc2cc1C[n+]1ccc(C)cc1.
What is the InChIKey of 1-[[3,6-dibutoxy-7-[(4-methylpyridin-1-ium-1-yl)methyl]naphthalen-2-yl]methyl]-4-methylpyridin-1-ium?
The InChIKey is LBAUDJUDLZBNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O2/c1-5-7-17-35-31-21-28-22-32(36-18-8-6-2)30(24-34-15-11-26(4)12-16-34)20-27(28)19-29(31)23-33-13-9-25(3)10-14-33/h9-16,19-22H,5-8,17-18,23-24H2,1-4H3/q+2.
What are the key properties of 1-[[3,6-dibutoxy-7-[(4-methylpyridin-1-ium-1-yl)methyl]naphthalen-2-yl]methyl]-4-methylpyridin-1-ium?
1-[[3,6-dibutoxy-7-[(4-methylpyridin-1-ium-1-yl)methyl]naphthalen-2-yl]methyl]-4-methylpyridin-1-ium has a molecular weight of 484.68 g/mol, XLogP of 6.49, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,6-dibutoxy-7-[(4-methylpyridin-1-ium-1-yl)methyl]naphthalen-2-yl]methyl]-4-methylpyridin-1-ium is sourced from PubChem (CID 134942082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).