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

C44H68N2 — CID 87817120

IUPAC[3-butyl-2,5-bis(3,5-dibutyl-4-methylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCC1=C(c2cc(CCCC)c(C)c(CCCC)c2)[N+](=[N-])C(c2cc(CCCC)c(C)c(CCCC)c2)=C1CCCC
InChIInChI=1S/C44H68N2/c1-9-15-21-22-28-42-41(27-20-14-6)43(39-29-35(23-16-10-2)33(7)36(30-39)24-17-11-3)46(45)44(42)40-31-37(25-18-12-4)34(8)38(32-40)26-19-13-5/h29-32H,9-28H2,1-8H3
InChIKeyYJXOQWJFMUAKEL-UHFFFAOYSA-N
MW625.04 g/mol
LogP14.00
Rot. Bonds22

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

[3-butyl-2,5-bis(3,5-dibutyl-4-methylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87817120) has the molecular formula C44H68N2 and a molecular weight of 625.04 g/mol. Its IUPAC name is [3-butyl-2,5-bis(3,5-dibutyl-4-methylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[3-butyl-2,5-bis(3,5-dibutyl-4-methylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide
PubChem CID87817120
Molecular FormulaC44H68N2
Molecular Weight625.04 g/mol
Exact Mass624.54
IUPAC Name[3-butyl-2,5-bis(3,5-dibutyl-4-methylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCC1=C(c2cc(CCCC)c(C)c(CCCC)c2)[N+](=[N-])C(c2cc(CCCC)c(C)c(CCCC)c2)=C1CCCC
InChIInChI=1S/C44H68N2/c1-9-15-21-22-28-42-41(27-20-14-6)43(39-29-35(23-16-10-2)33(7)36(30-39)24-17-11-3)46(45)44(42)40-31-37(25-18-12-4)34(8)38(32-40)26-19-13-5/h29-32H,9-28H2,1-8H3
InChIKeyYJXOQWJFMUAKEL-UHFFFAOYSA-N
XLogP14.00
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.04
LogP ≤ 514.00
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-2,5-bis(3,4,5-tributylphenyl)-4-tridecylpyrrol-1-ium-1-ylidene]azanide
CID 87818973
[3-butyl-4-pentyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818583
[3-butyl-2,5-bis(3,5-dibutyl-4-pentylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+)
CID 87822236
[3,4-dioctyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)
CID 87819484
[4-butyl-3-octyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818416
[3-butyl-4-octyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819847
[3,4-dibutyl-2-(3,4,5-trimethylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819036
[3-butyl-4-octyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane)
CID 87820137
[3-butyl-4-hexyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(henicosane);nickel(2+)
CID 87818468
[3-butyl-4-hexyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)
CID 87820647
[3,4-dibutyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(octane);palladium(2+)
CID 87817289
[3-butyl-4-methyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818953

Frequently Asked Questions

What is the IUPAC name of [3-butyl-2,5-bis(3,5-dibutyl-4-methylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [3-butyl-2,5-bis(3,5-dibutyl-4-methylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide (CID 87817120) is [3-butyl-2,5-bis(3,5-dibutyl-4-methylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [3-butyl-2,5-bis(3,5-dibutyl-4-methylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [3-butyl-2,5-bis(3,5-dibutyl-4-methylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide is CCCCCCC1=C(c2cc(CCCC)c(C)c(CCCC)c2)[N+](=[N-])C(c2cc(CCCC)c(C)c(CCCC)c2)=C1CCCC.
What is the InChIKey of [3-butyl-2,5-bis(3,5-dibutyl-4-methylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide?
The InChIKey is YJXOQWJFMUAKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H68N2/c1-9-15-21-22-28-42-41(27-20-14-6)43(39-29-35(23-16-10-2)33(7)36(30-39)24-17-11-3)46(45)44(42)40-31-37(25-18-12-4)34(8)38(32-40)26-19-13-5/h29-32H,9-28H2,1-8H3.
What are the key properties of [3-butyl-2,5-bis(3,5-dibutyl-4-methylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide?
[3-butyl-2,5-bis(3,5-dibutyl-4-methylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 625.04 g/mol, XLogP of 14.00, 22 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(3,5-dibutyl-4-methylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87817120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).