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

C41H62N2 — CID 87821096

IUPAC[2,5-bis(4-methylphenyl)-3-octyl-4-pentadecylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCCCCCCCC1=C(c2ccc(C)cc2)[N+](=[N-])C(c2ccc(C)cc2)=C1CCCCCCCC
InChIInChI=1S/C41H62N2/c1-5-7-9-11-13-14-15-16-17-18-19-21-23-25-39-38(24-22-20-12-10-8-6-2)40(36-30-26-34(3)27-31-36)43(42)41(39)37-32-28-35(4)29-33-37/h26-33H,5-25H2,1-4H3
InChIKeyYTRODTXPRAPNKW-UHFFFAOYSA-N
MW582.96 g/mol
LogP13.71
Rot. Bonds23

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

[2,5-bis(4-methylphenyl)-3-octyl-4-pentadecylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87821096) has the molecular formula C41H62N2 and a molecular weight of 582.96 g/mol. Its IUPAC name is [2,5-bis(4-methylphenyl)-3-octyl-4-pentadecylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[2,5-bis(4-methylphenyl)-3-octyl-4-pentadecylpyrrol-1-ium-1-ylidene]azanide
PubChem CID87821096
Molecular FormulaC41H62N2
Molecular Weight582.96 g/mol
Exact Mass582.49
IUPAC Name[2,5-bis(4-methylphenyl)-3-octyl-4-pentadecylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCCCCCCCC1=C(c2ccc(C)cc2)[N+](=[N-])C(c2ccc(C)cc2)=C1CCCCCCCC
InChIInChI=1S/C41H62N2/c1-5-7-9-11-13-14-15-16-17-18-19-21-23-25-39-38(24-22-20-12-10-8-6-2)40(36-30-26-34(3)27-31-36)43(42)41(39)37-32-28-35(4)29-33-37/h26-33H,5-25H2,1-4H3
InChIKeyYTRODTXPRAPNKW-UHFFFAOYSA-N
XLogP13.71
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds23
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.96
LogP ≤ 513.71
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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Frequently Asked Questions

What is the IUPAC name of [2,5-bis(4-methylphenyl)-3-octyl-4-pentadecylpyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [2,5-bis(4-methylphenyl)-3-octyl-4-pentadecylpyrrol-1-ium-1-ylidene]azanide (CID 87821096) is [2,5-bis(4-methylphenyl)-3-octyl-4-pentadecylpyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [2,5-bis(4-methylphenyl)-3-octyl-4-pentadecylpyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [2,5-bis(4-methylphenyl)-3-octyl-4-pentadecylpyrrol-1-ium-1-ylidene]azanide is CCCCCCCCCCCCCCCC1=C(c2ccc(C)cc2)[N+](=[N-])C(c2ccc(C)cc2)=C1CCCCCCCC.
What is the InChIKey of [2,5-bis(4-methylphenyl)-3-octyl-4-pentadecylpyrrol-1-ium-1-ylidene]azanide?
The InChIKey is YTRODTXPRAPNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62N2/c1-5-7-9-11-13-14-15-16-17-18-19-21-23-25-39-38(24-22-20-12-10-8-6-2)40(36-30-26-34(3)27-31-36)43(42)41(39)37-32-28-35(4)29-33-37/h26-33H,5-25H2,1-4H3.
What are the key properties of [2,5-bis(4-methylphenyl)-3-octyl-4-pentadecylpyrrol-1-ium-1-ylidene]azanide?
[2,5-bis(4-methylphenyl)-3-octyl-4-pentadecylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 582.96 g/mol, XLogP of 13.71, 23 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis(4-methylphenyl)-3-octyl-4-pentadecylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87821096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).