[2-(3-butylphenyl)-3-hexyl-5-(3-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide

C33H46N2 — CID 87823634

IUPAC[2-(3-butylphenyl)-3-hexyl-5-(3-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2cccc(CCCCCC)c2)=C1C
InChIInChI=1S/C33H46N2/c1-5-8-11-13-18-28-20-15-21-29(24-28)32-26(4)31(23-14-12-9-6-2)33(35(32)34)30-22-16-19-27(25-30)17-10-7-3/h15-16,19-22,24-25H,5-14,17-18,23H2,1-4H3
InChIKeyUVBZNJVDTVUGMT-UHFFFAOYSA-N
MW470.75 g/mol
LogP10.31
Rot. Bonds15

About [2-(3-butylphenyl)-3-hexyl-5-(3-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide

[2-(3-butylphenyl)-3-hexyl-5-(3-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87823634) has the molecular formula C33H46N2 and a molecular weight of 470.75 g/mol. Its IUPAC name is [2-(3-butylphenyl)-3-hexyl-5-(3-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[2-(3-butylphenyl)-3-hexyl-5-(3-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide
PubChem CID87823634
Molecular FormulaC33H46N2
Molecular Weight470.75 g/mol
Exact Mass470.37
IUPAC Name[2-(3-butylphenyl)-3-hexyl-5-(3-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2cccc(CCCCCC)c2)=C1C
InChIInChI=1S/C33H46N2/c1-5-8-11-13-18-28-20-15-21-29(24-28)32-26(4)31(23-14-12-9-6-2)33(35(32)34)30-22-16-19-27(25-30)17-10-7-3/h15-16,19-22,24-25H,5-14,17-18,23H2,1-4H3
InChIKeyUVBZNJVDTVUGMT-UHFFFAOYSA-N
XLogP10.31
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.75
LogP ≤ 510.31
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

carbanide;[3-methyl-2,5-bis(3-octylphenyl)-4-undecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)
CID 87820816
[3-butyl-2-(3-ethylphenyl)-5-(3-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide;hydride;nickel
CID 173166362
butane;[3-hexyl-4-methyl-2-(3-octylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)
CID 87817740
[3-butyl-2,5-bis(3-butylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide;bis(decane);nickel(2+)
CID 87823097
[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
[3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87817989
[3-butyl-4-hexyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87820438
[3,4-dimethyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818477
[3-butyl-2-(3-butylphenyl)-4-pentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87820595
[2-(3-hexylphenyl)-3,4-dipentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819258
[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 [2-(3-butylphenyl)-3-hexyl-5-(3-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [2-(3-butylphenyl)-3-hexyl-5-(3-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide (CID 87823634) is [2-(3-butylphenyl)-3-hexyl-5-(3-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [2-(3-butylphenyl)-3-hexyl-5-(3-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [2-(3-butylphenyl)-3-hexyl-5-(3-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide is CCCCCCC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2cccc(CCCCCC)c2)=C1C.
What is the InChIKey of [2-(3-butylphenyl)-3-hexyl-5-(3-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide?
The InChIKey is UVBZNJVDTVUGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2/c1-5-8-11-13-18-28-20-15-21-29(24-28)32-26(4)31(23-14-12-9-6-2)33(35(32)34)30-22-16-19-27(25-30)17-10-7-3/h15-16,19-22,24-25H,5-14,17-18,23H2,1-4H3.
What are the key properties of [2-(3-butylphenyl)-3-hexyl-5-(3-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide?
[2-(3-butylphenyl)-3-hexyl-5-(3-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 470.75 g/mol, XLogP of 10.31, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-butylphenyl)-3-hexyl-5-(3-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87823634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).