[3-butyl-4-hexyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide

C42H64N2 — CID 87820438

IUPAC[3-butyl-4-hexyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCc1cccc(C2=C(CCCC)C(CCCCCC)=C(c3cccc(CCCCCCCC)c3)[N+]2=[N-])c1
InChIInChI=1S/C42H64N2/c1-5-9-13-16-18-20-25-35-27-23-29-37(33-35)41-39(31-12-8-4)40(32-22-15-11-7-3)42(44(41)43)38-30-24-28-36(34-38)26-21-19-17-14-10-6-2/h23-24,27-30,33-34H,5-22,25-26,31-32H2,1-4H3
InChIKeyQLQUDBGROVFDHA-UHFFFAOYSA-N
MW596.99 g/mol
LogP13.82
Rot. Bonds24

About [3-butyl-4-hexyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide

[3-butyl-4-hexyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87820438) has the molecular formula C42H64N2 and a molecular weight of 596.99 g/mol. Its IUPAC name is [3-butyl-4-hexyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[3-butyl-4-hexyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
PubChem CID87820438
Molecular FormulaC42H64N2
Molecular Weight596.99 g/mol
Exact Mass596.51
IUPAC Name[3-butyl-4-hexyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCc1cccc(C2=C(CCCC)C(CCCCCC)=C(c3cccc(CCCCCCCC)c3)[N+]2=[N-])c1
InChIInChI=1S/C42H64N2/c1-5-9-13-16-18-20-25-35-27-23-29-37(33-35)41-39(31-12-8-4)40(32-22-15-11-7-3)42(44(41)43)38-30-24-28-36(34-38)26-21-19-17-14-10-6-2/h23-24,27-30,33-34H,5-22,25-26,31-32H2,1-4H3
InChIKeyQLQUDBGROVFDHA-UHFFFAOYSA-N
XLogP13.82
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.99
LogP ≤ 513.82
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

[3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87817989
[3,4-dibutyl-2-(3-hexylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818737
[2-(3-butylphenyl)-5-(3-henicosylphenyl)-3-octyl-4-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87821210
[2-(3-hexylphenyl)-3,4-dipentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819258
[3-butyl-2-(3-butylphenyl)-4-pentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87820595
[3,4-dibutyl-2-(3-butylphenyl)-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)
CID 87820397
carbanide;[4-hexyl-2-(3-hexylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)
CID 87818373
[4-butyl-2-(4-butylphenyl)-5-(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87819638
[2-(4-butylphenyl)-4-hexyl-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87823453
[4-butyl-2-(3-butylphenyl)-5-(4-hexylphenyl)-3-nonadecylpyrrol-1-ium-1-ylidene]azanide
CID 87819812
[3,4-dibutyl-2-(4-hexylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87817936
[4-butyl-2-(3-methylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87818572

Frequently Asked Questions

What is the IUPAC name of [3-butyl-4-hexyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [3-butyl-4-hexyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87820438) is [3-butyl-4-hexyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [3-butyl-4-hexyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [3-butyl-4-hexyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCCCCc1cccc(C2=C(CCCC)C(CCCCCC)=C(c3cccc(CCCCCCCC)c3)[N+]2=[N-])c1.
What is the InChIKey of [3-butyl-4-hexyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The InChIKey is QLQUDBGROVFDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H64N2/c1-5-9-13-16-18-20-25-35-27-23-29-37(33-35)41-39(31-12-8-4)40(32-22-15-11-7-3)42(44(41)43)38-30-24-28-36(34-38)26-21-19-17-14-10-6-2/h23-24,27-30,33-34H,5-22,25-26,31-32H2,1-4H3.
What are the key properties of [3-butyl-4-hexyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide?
[3-butyl-4-hexyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 596.99 g/mol, XLogP of 13.82, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-4-hexyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87820438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).