[2-(2-dodec-4-ynylphenyl)-3-octyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide

C41H58N2 — CID 87817332

About [2-(2-dodec-4-ynylphenyl)-3-octyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide

[2-(2-dodec-4-ynylphenyl)-3-octyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87817332) has the molecular formula C41H58N2 and a molecular weight of 578.93 g/mol. Its IUPAC name is [2-(2-dodec-4-ynylphenyl)-3-octyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

• Compound Name: [2-(2-dodec-4-ynylphenyl)-3-octyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
• PubChem CID: 87817332
• Molecular Formula: C41H58N2
• Molecular Weight: 578.93 g/mol
• Exact Mass: 578.46
• IUPAC Name: [2-(2-dodec-4-ynylphenyl)-3-octyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
• SMILES: CCCCCCCC#CCCCc1ccccc1C1=C(CCCCCCCC)C=C(c2ccc(CCCCC)cc2)[N+]1=[N-]
• InChI: InChI=1S/C41H58N2/c1-4-7-10-12-14-15-16-17-19-21-26-36-27-23-24-29-39(36)41-38(28-22-18-13-11-8-5-2)34-40(43(41)42)37-32-30-35(31-33-37)25-20-9-6-3/h23-24,27,29-34H,4-15,18-22,25-26,28H2,1-3H3
• InChIKey: NPAHVIJBVNHGBX-UHFFFAOYSA-N
• XLogP: 12.66
• TPSA: 25.31 Ų
• Rotatable Bonds: 21
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.93
LogP ≤ 5	12.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2-dodec-4-ynylphenyl)-3-octyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The IUPAC name of [2-(2-dodec-4-ynylphenyl)-3-octyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87817332) is [2-(2-dodec-4-ynylphenyl)-3-octyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide.

What is the SMILES notation for [2-(2-dodec-4-ynylphenyl)-3-octyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The canonical SMILES for [2-(2-dodec-4-ynylphenyl)-3-octyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCCCC#CCCCc1ccccc1C1=C(CCCCCCCC)C=C(c2ccc(CCCCC)cc2)[N+]1=[N-].

What is the InChIKey of [2-(2-dodec-4-ynylphenyl)-3-octyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The InChIKey is NPAHVIJBVNHGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58N2/c1-4-7-10-12-14-15-16-17-19-21-26-36-27-23-24-29-39(36)41-38(28-22-18-13-11-8-5-2)34-40(43(41)42)37-32-30-35(31-33-37)25-20-9-6-3/h23-24,27,29-34H,4-15,18-22,25-26,28H2,1-3H3.

What are the key properties of [2-(2-dodec-4-ynylphenyl)-3-octyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide?

[2-(2-dodec-4-ynylphenyl)-3-octyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 578.93 g/mol, XLogP of 12.66, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-dodec-4-ynylphenyl)-3-octyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87817332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).