[3-butyl-2,5-bis(3,4-diethylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide

C34H48N2 — CID 87747780

IUPAC[3-butyl-2,5-bis(3,4-diethylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCC1=C(c2ccc(CC)c(CC)c2)[N+](=[N-])C(c2ccc(CC)c(CC)c2)=C1CCCC
InChIInChI=1S/C34H48N2/c1-7-13-15-16-18-32-31(17-14-8-2)33(29-21-19-25(9-3)27(11-5)23-29)36(35)34(32)30-22-20-26(10-4)28(12-6)24-30/h19-24H,7-18H2,1-6H3
InChIKeyQUUCXTBRBTUFMT-UHFFFAOYSA-N
MW484.77 g/mol
LogP10.27
Rot. Bonds14

About [3-butyl-2,5-bis(3,4-diethylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide

[3-butyl-2,5-bis(3,4-diethylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87747780) has the molecular formula C34H48N2 and a molecular weight of 484.77 g/mol. Its IUPAC name is [3-butyl-2,5-bis(3,4-diethylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[3-butyl-2,5-bis(3,4-diethylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide
PubChem CID87747780
Molecular FormulaC34H48N2
Molecular Weight484.77 g/mol
Exact Mass484.38
IUPAC Name[3-butyl-2,5-bis(3,4-diethylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCC1=C(c2ccc(CC)c(CC)c2)[N+](=[N-])C(c2ccc(CC)c(CC)c2)=C1CCCC
InChIInChI=1S/C34H48N2/c1-7-13-15-16-18-32-31(17-14-8-2)33(29-21-19-25(9-3)27(11-5)23-29)36(35)34(32)30-22-20-26(10-4)28(12-6)24-30/h19-24H,7-18H2,1-6H3
InChIKeyQUUCXTBRBTUFMT-UHFFFAOYSA-N
XLogP10.27
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.77
LogP ≤ 510.27
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-octyl-4-pentyl-2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87817930
[3-butyl-2,5-bis(3,5-dibutyl-4-methylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide
CID 87817120
[3-octyl-2,5-bis(3,4,5-tributylphenyl)-4-tridecylpyrrol-1-ium-1-ylidene]azanide
CID 87818973
[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
[2,5-bis(4-methylphenyl)-3-octyl-4-pentadecylpyrrol-1-ium-1-ylidene]azanide
CID 87821096
[4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-diethylphenyl)-3-heptylpyrrol-1-ium-1-ylidene]azanide
CID 87820528
[3-butyl-4-pentyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818583
[3-octyl-2,5-bis(4-octylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87820765
[3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87817989
[2,5-bis(3-ethylphenyl)-3,4-dioctylpyrrol-1-ium-1-ylidene]azanide
CID 87818618

Frequently Asked Questions

What is the IUPAC name of [3-butyl-2,5-bis(3,4-diethylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [3-butyl-2,5-bis(3,4-diethylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide (CID 87747780) is [3-butyl-2,5-bis(3,4-diethylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [3-butyl-2,5-bis(3,4-diethylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [3-butyl-2,5-bis(3,4-diethylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide is CCCCCCC1=C(c2ccc(CC)c(CC)c2)[N+](=[N-])C(c2ccc(CC)c(CC)c2)=C1CCCC.
What is the InChIKey of [3-butyl-2,5-bis(3,4-diethylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide?
The InChIKey is QUUCXTBRBTUFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2/c1-7-13-15-16-18-32-31(17-14-8-2)33(29-21-19-25(9-3)27(11-5)23-29)36(35)34(32)30-22-20-26(10-4)28(12-6)24-30/h19-24H,7-18H2,1-6H3.
What are the key properties of [3-butyl-2,5-bis(3,4-diethylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide?
[3-butyl-2,5-bis(3,4-diethylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 484.77 g/mol, XLogP of 10.27, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-2,5-bis(3,4-diethylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87747780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).