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

C41H58N2 — CID 87817332

IUPAC[2-(2-dodec-4-ynylphenyl)-3-octyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCC#CCCCc1ccccc1C1=C(CCCCCCCC)C=C(c2ccc(CCCCC)cc2)[N+]1=[N-]
InChIInChI=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
InChIKeyNPAHVIJBVNHGBX-UHFFFAOYSA-N
MW578.93 g/mol
LogP12.66
Rot. Bonds21

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 CID87817332
Molecular FormulaC41H58N2
Molecular Weight578.93 g/mol
Exact Mass578.46
IUPAC Name[2-(2-dodec-4-ynylphenyl)-3-octyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCC#CCCCc1ccccc1C1=C(CCCCCCCC)C=C(c2ccc(CCCCC)cc2)[N+]1=[N-]
InChIInChI=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
InChIKeyNPAHVIJBVNHGBX-UHFFFAOYSA-N
XLogP12.66
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.93
LogP ≤ 512.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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'}

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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).