trimethyl-[3-[4-[(E)-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl]azanium

C37H41N3+2 — CID 170313171

About trimethyl-[3-[4-[(E)-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl]azanium

trimethyl-[3-[4-[(E)-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl]azanium (PubChem CID 170313171) has the molecular formula C37H41N3+2 and a molecular weight of 527.76 g/mol. Its IUPAC name is trimethyl-[3-[4-[(E)-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl]azanium.

Molecular Properties

• Compound Name: trimethyl-[3-[4-[(E)-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl]azanium
• PubChem CID: 170313171
• Molecular Formula: C37H41N3+2
• Molecular Weight: 527.76 g/mol
• Exact Mass: 527.33
• IUPAC Name: trimethyl-[3-[4-[(E)-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl]azanium
• SMILES: Cc1cccc(N(c2cccc(C)c2)c2ccc3cc(/C=C/c4cc[n+](CCC[N+](C)(C)C)cc4)ccc3c2)c1
• InChI: InChI=1S/C37H41N3/c1-29-9-6-11-35(25-29)39(36-12-7-10-30(2)26-36)37-18-17-33-27-32(15-16-34(33)28-37)14-13-31-19-22-38(23-20-31)21-8-24-40(3,4)5/h6-7,9-20,22-23,25-28H,8,21,24H2,1-5H3/q+2
• InChIKey: JTTWVCVSVRSUFY-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 7.12 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.76
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[4-[(E)-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl]azanium?

The IUPAC name of trimethyl-[3-[4-[(E)-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl]azanium (CID 170313171) is trimethyl-[3-[4-[(E)-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl]azanium.

What is the SMILES notation for trimethyl-[3-[4-[(E)-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl]azanium?

The canonical SMILES for trimethyl-[3-[4-[(E)-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl]azanium is Cc1cccc(N(c2cccc(C)c2)c2ccc3cc(/C=C/c4cc[n+](CCC[N+](C)(C)C)cc4)ccc3c2)c1.

What is the InChIKey of trimethyl-[3-[4-[(E)-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl]azanium?

The InChIKey is JTTWVCVSVRSUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N3/c1-29-9-6-11-35(25-29)39(36-12-7-10-30(2)26-36)37-18-17-33-27-32(15-16-34(33)28-37)14-13-31-19-22-38(23-20-31)21-8-24-40(3,4)5/h6-7,9-20,22-23,25-28H,8,21,24H2,1-5H3/q+2.

What are the key properties of trimethyl-[3-[4-[(E)-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl]azanium?

trimethyl-[3-[4-[(E)-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl]azanium has a molecular weight of 527.76 g/mol, XLogP of 8.48, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[3-[4-[(E)-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl]azanium is sourced from PubChem (CID 170313171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).