[5-(3-butylphenyl)-2-(2-nonacos-4-ynylphenyl)-3-pent-1-enylpyrrol-1-ium-1-ylidene]azanide

C54H82N2 — CID 87820730

IUPAC[5-(3-butylphenyl)-2-(2-nonacos-4-ynylphenyl)-3-pent-1-enylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCC=CC1=C(c2ccccc2CCCC#CCCCCCCCCCCCCCCCCCCCCCCCC)[N+](=[N-])C(c2cccc(CCCC)c2)=C1
InChIInChI=1S/C54H82N2/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-41-49-42-36-37-45-52(49)54-51(43-34-8-5-2)47-53(56(54)55)50-44-38-40-48(46-50)39-9-6-3/h34,36-38,40,42-47H,4-30,33,35,39,41H2,1-3H3
InChIKeyKUGDMKQBWUVSCS-UHFFFAOYSA-N
MW759.26 g/mol
LogP17.50
Rot. Bonds33

About [5-(3-butylphenyl)-2-(2-nonacos-4-ynylphenyl)-3-pent-1-enylpyrrol-1-ium-1-ylidene]azanide

[5-(3-butylphenyl)-2-(2-nonacos-4-ynylphenyl)-3-pent-1-enylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87820730) has the molecular formula C54H82N2 and a molecular weight of 759.26 g/mol. Its IUPAC name is [5-(3-butylphenyl)-2-(2-nonacos-4-ynylphenyl)-3-pent-1-enylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[5-(3-butylphenyl)-2-(2-nonacos-4-ynylphenyl)-3-pent-1-enylpyrrol-1-ium-1-ylidene]azanide
PubChem CID87820730
Molecular FormulaC54H82N2
Molecular Weight759.26 g/mol
Exact Mass758.65
IUPAC Name[5-(3-butylphenyl)-2-(2-nonacos-4-ynylphenyl)-3-pent-1-enylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCC=CC1=C(c2ccccc2CCCC#CCCCCCCCCCCCCCCCCCCCCCCCC)[N+](=[N-])C(c2cccc(CCCC)c2)=C1
InChIInChI=1S/C54H82N2/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-41-49-42-36-37-45-52(49)54-51(43-34-8-5-2)47-53(56(54)55)50-44-38-40-48(46-50)39-9-6-3/h34,36-38,40,42-47H,4-30,33,35,39,41H2,1-3H3
InChIKeyKUGDMKQBWUVSCS-UHFFFAOYSA-N
XLogP17.50
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds33
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.26
LogP ≤ 517.50
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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Related Compounds

[2,5-bis(3-butylphenyl)-3-oct-1-enylpyrrol-1-ium-1-ylidene]azanide
CID 87818810
[5-(3-butylphenyl)-2-(2-octacos-3-ynylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide
CID 87819463
[2-(2-octacos-3-ynylphenyl)-3-pentyl-5-(3-tricosylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87822027
[5-(3-butylphenyl)-2-(2-octacos-3-enylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide
CID 87819516
[3,4-dibutyl-2-(3-butylphenyl)-5-(2-octacos-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818357
[2-(3-butylphenyl)-4-octyl-3-pentyl-5-(2-tetracos-4-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pent-1-ene)
CID 87819322
[3-butyl-2-(2-hexacos-3-ynylphenyl)-4-hexyl-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87822717
[2-(2-dodec-4-ynylphenyl)-3-octyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87817332
[2,5-bis(3-hexylphenyl)-3-tetradec-1-ynylpyrrol-1-ium-1-ylidene]azanide
CID 87818153
[3-butyl-2-(3-butylphenyl)-5-(2-tetracos-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87817468
[2-(3-butylphenyl)-5-(2-dodec-3-ynylphenyl)-3-henicos-1-ynyl-4-octylpyrrol-1-ium-1-ylidene]azanide
CID 87821827
[3,4-dibutyl-2,5-bis(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;[3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+);palladium
CID 173204464

Frequently Asked Questions

What is the IUPAC name of [5-(3-butylphenyl)-2-(2-nonacos-4-ynylphenyl)-3-pent-1-enylpyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [5-(3-butylphenyl)-2-(2-nonacos-4-ynylphenyl)-3-pent-1-enylpyrrol-1-ium-1-ylidene]azanide (CID 87820730) is [5-(3-butylphenyl)-2-(2-nonacos-4-ynylphenyl)-3-pent-1-enylpyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [5-(3-butylphenyl)-2-(2-nonacos-4-ynylphenyl)-3-pent-1-enylpyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [5-(3-butylphenyl)-2-(2-nonacos-4-ynylphenyl)-3-pent-1-enylpyrrol-1-ium-1-ylidene]azanide is CCCC=CC1=C(c2ccccc2CCCC#CCCCCCCCCCCCCCCCCCCCCCCCC)[N+](=[N-])C(c2cccc(CCCC)c2)=C1.
What is the InChIKey of [5-(3-butylphenyl)-2-(2-nonacos-4-ynylphenyl)-3-pent-1-enylpyrrol-1-ium-1-ylidene]azanide?
The InChIKey is KUGDMKQBWUVSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H82N2/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-41-49-42-36-37-45-52(49)54-51(43-34-8-5-2)47-53(56(54)55)50-44-38-40-48(46-50)39-9-6-3/h34,36-38,40,42-47H,4-30,33,35,39,41H2,1-3H3.
What are the key properties of [5-(3-butylphenyl)-2-(2-nonacos-4-ynylphenyl)-3-pent-1-enylpyrrol-1-ium-1-ylidene]azanide?
[5-(3-butylphenyl)-2-(2-nonacos-4-ynylphenyl)-3-pent-1-enylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 759.26 g/mol, XLogP of 17.50, 33 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-butylphenyl)-2-(2-nonacos-4-ynylphenyl)-3-pent-1-enylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87820730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).