[3-octyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide

C40H60N2 — CID 87821056

IUPAC[3-octyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCC1=C(c2cccc(CCCCCCCC)c2)[N+](=[N-])C(c2ccc(CCCCCCCC)cc2)=C1
InChIInChI=1S/C40H60N2/c1-4-7-10-13-16-19-23-34-28-30-36(31-29-34)39-33-38(26-21-18-15-12-9-6-3)40(42(39)41)37-27-22-25-35(32-37)24-20-17-14-11-8-5-2/h22,25,27-33H,4-21,23-24,26H2,1-3H3
InChIKeyTVSGCEWYGIDHDF-UHFFFAOYSA-N
MW568.93 g/mol
LogP13.04
Rot. Bonds23

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

[3-octyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87821056) has the molecular formula C40H60N2 and a molecular weight of 568.93 g/mol. Its IUPAC name is [3-octyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[3-octyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
PubChem CID87821056
Molecular FormulaC40H60N2
Molecular Weight568.93 g/mol
Exact Mass568.48
IUPAC Name[3-octyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCC1=C(c2cccc(CCCCCCCC)c2)[N+](=[N-])C(c2ccc(CCCCCCCC)cc2)=C1
InChIInChI=1S/C40H60N2/c1-4-7-10-13-16-19-23-34-28-30-36(31-29-34)39-33-38(26-21-18-15-12-9-6-3)40(42(39)41)37-27-22-25-35(32-37)24-20-17-14-11-8-5-2/h22,25,27-33H,4-21,23-24,26H2,1-3H3
InChIKeyTVSGCEWYGIDHDF-UHFFFAOYSA-N
XLogP13.04
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.93
LogP ≤ 513.04
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'}

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Related Compounds

[3-butyl-2-(3-octylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel
CID 87819830
[2-(3-butylphenyl)-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+)
CID 87819332
[5-(3-butylphenyl)-3-hexyl-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818604
[3-butyl-5-(3-hexacosylphenyl)-2-(4-tetradecylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821452
[2,5-bis(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87818631
[3-butyl-2-(3-butylphenyl)-5-(3-undecylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819880
[5-(3-butylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87819604
[3-butyl-2,5-bis(3-hexacosylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819632
bis(butan-1-ol);[3-butyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel
CID 87820612
[2,5-bis(3-butylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87817386
ethane;nickel(2+);[2-(3-nonylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87821147
[5-(3-ethylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87817909

Frequently Asked Questions

What is the IUPAC name of [3-octyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [3-octyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87821056) is [3-octyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [3-octyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [3-octyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCCCCC1=C(c2cccc(CCCCCCCC)c2)[N+](=[N-])C(c2ccc(CCCCCCCC)cc2)=C1.
What is the InChIKey of [3-octyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The InChIKey is TVSGCEWYGIDHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60N2/c1-4-7-10-13-16-19-23-34-28-30-36(31-29-34)39-33-38(26-21-18-15-12-9-6-3)40(42(39)41)37-27-22-25-35(32-37)24-20-17-14-11-8-5-2/h22,25,27-33H,4-21,23-24,26H2,1-3H3.
What are the key properties of [3-octyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide?
[3-octyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 568.93 g/mol, XLogP of 13.04, 23 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-octyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87821056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).