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

C34H48N2 — CID 87818477

IUPAC[3,4-dimethyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCc1cccc(C2=C(C)C(C)=C(c3cccc(CCCCCCCC)c3)[N+]2=[N-])c1
InChIInChI=1S/C34H48N2/c1-5-7-9-11-13-15-19-29-21-17-23-31(25-29)33-27(3)28(4)34(36(33)35)32-24-18-22-30(26-32)20-16-14-12-10-8-6-2/h17-18,21-26H,5-16,19-20H2,1-4H3
InChIKeyTWVKPFVVAJACKX-UHFFFAOYSA-N
MW484.77 g/mol
LogP10.70
Rot. Bonds16

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

[3,4-dimethyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87818477) has the molecular formula C34H48N2 and a molecular weight of 484.77 g/mol. Its IUPAC name is [3,4-dimethyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[3,4-dimethyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
PubChem CID87818477
Molecular FormulaC34H48N2
Molecular Weight484.77 g/mol
Exact Mass484.38
IUPAC Name[3,4-dimethyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCc1cccc(C2=C(C)C(C)=C(c3cccc(CCCCCCCC)c3)[N+]2=[N-])c1
InChIInChI=1S/C34H48N2/c1-5-7-9-11-13-15-19-29-21-17-23-31(25-29)33-27(3)28(4)34(36(33)35)32-24-18-22-30(26-32)20-16-14-12-10-8-6-2/h17-18,21-26H,5-16,19-20H2,1-4H3
InChIKeyTWVKPFVVAJACKX-UHFFFAOYSA-N
XLogP10.70
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.77
LogP ≤ 510.70
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

[2-(3-butylphenyl)-3-hexyl-5-(3-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide
CID 87823634
carbanide;[3-methyl-2,5-bis(3-octylphenyl)-4-undecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)
CID 87820816
[2-(3-hexylphenyl)-3,4-dipentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819258
[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
[3-butyl-4-hexyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87820438
butane;[3-hexyl-4-methyl-2-(3-octylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)
CID 87817740
carbanide;[4-hexyl-2-(3-hexylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)
CID 87818373
[3-butyl-2-(3-ethylphenyl)-5-(3-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide;hydride;nickel
CID 173166362
[3-butyl-2-(3-butylphenyl)-4-pentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87820595
[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 [3,4-dimethyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [3,4-dimethyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87818477) is [3,4-dimethyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [3,4-dimethyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [3,4-dimethyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCCCCc1cccc(C2=C(C)C(C)=C(c3cccc(CCCCCCCC)c3)[N+]2=[N-])c1.
What is the InChIKey of [3,4-dimethyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The InChIKey is TWVKPFVVAJACKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2/c1-5-7-9-11-13-15-19-29-21-17-23-31(25-29)33-27(3)28(4)34(36(33)35)32-24-18-22-30(26-32)20-16-14-12-10-8-6-2/h17-18,21-26H,5-16,19-20H2,1-4H3.
What are the key properties of [3,4-dimethyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide?
[3,4-dimethyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 484.77 g/mol, XLogP of 10.70, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dimethyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87818477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).