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

C45H70N2 — CID 87820765

IUPAC[3-octyl-2,5-bis(4-octylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCC1=C(c2ccc(CCCCCCCC)cc2)[N+](=[N-])C(c2ccc(CCCCCCCC)cc2)=C1CCCCC
InChIInChI=1S/C45H70N2/c1-5-9-13-16-19-23-26-38-30-34-40(35-31-38)44-42(28-22-12-8-4)43(29-25-21-18-15-11-7-3)45(47(44)46)41-36-32-39(33-37-41)27-24-20-17-14-10-6-2/h30-37H,5-29H2,1-4H3
InChIKeyKZLXJYVNYCIOKD-UHFFFAOYSA-N
MW639.07 g/mol
LogP14.99
Rot. Bonds27

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

[3-octyl-2,5-bis(4-octylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87820765) has the molecular formula C45H70N2 and a molecular weight of 639.07 g/mol. Its IUPAC name is [3-octyl-2,5-bis(4-octylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[3-octyl-2,5-bis(4-octylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide
PubChem CID87820765
Molecular FormulaC45H70N2
Molecular Weight639.07 g/mol
Exact Mass638.55
IUPAC Name[3-octyl-2,5-bis(4-octylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCC1=C(c2ccc(CCCCCCCC)cc2)[N+](=[N-])C(c2ccc(CCCCCCCC)cc2)=C1CCCCC
InChIInChI=1S/C45H70N2/c1-5-9-13-16-19-23-26-38-30-34-40(35-31-38)44-42(28-22-12-8-4)43(29-25-21-18-15-11-7-3)45(47(44)46)41-36-32-39(33-37-41)27-24-20-17-14-10-6-2/h30-37H,5-29H2,1-4H3
InChIKeyKZLXJYVNYCIOKD-UHFFFAOYSA-N
XLogP14.99
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds27
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.07
LogP ≤ 514.99
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-(4-butylphenyl)-3,4-dioctyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819343
[2-(4-butylphenyl)-4-hexyl-5-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87816978
[4-butyl-3-hexyl-2-(4-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821217
carbanide;[3,4-dibutyl-2-(4-butylphenyl)-5-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)
CID 87818758
[4-butyl-3-hexyl-2-(4-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonadecane)
CID 87821216
[3,4-dibutyl-2,5-bis(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane)
CID 87821849
bis(diethylazanide);[3,4-dihexyl-2-(4-hexylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+)
CID 87820719
[3-butyl-2,5-bis(4-butylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tridecane)
CID 87821068
[3-butyl-4-ethyl-2,5-bis(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;hydride;nickel
CID 173166658
[3-butyl-2-(4-butylphenyl)-4-methyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821563
[2,5-bis(4-methylphenyl)-3-octyl-4-pentadecylpyrrol-1-ium-1-ylidene]azanide
CID 87821096
[4-butyl-2-(4-butylphenyl)-5-(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87819638

Frequently Asked Questions

What is the IUPAC name of [3-octyl-2,5-bis(4-octylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [3-octyl-2,5-bis(4-octylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide (CID 87820765) is [3-octyl-2,5-bis(4-octylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [3-octyl-2,5-bis(4-octylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [3-octyl-2,5-bis(4-octylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide is CCCCCCCCC1=C(c2ccc(CCCCCCCC)cc2)[N+](=[N-])C(c2ccc(CCCCCCCC)cc2)=C1CCCCC.
What is the InChIKey of [3-octyl-2,5-bis(4-octylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide?
The InChIKey is KZLXJYVNYCIOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H70N2/c1-5-9-13-16-19-23-26-38-30-34-40(35-31-38)44-42(28-22-12-8-4)43(29-25-21-18-15-11-7-3)45(47(44)46)41-36-32-39(33-37-41)27-24-20-17-14-10-6-2/h30-37H,5-29H2,1-4H3.
What are the key properties of [3-octyl-2,5-bis(4-octylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide?
[3-octyl-2,5-bis(4-octylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 639.07 g/mol, XLogP of 14.99, 27 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-octyl-2,5-bis(4-octylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87820765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).