[3-butyl-2,5-bis(3,5-diethyl-4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide

C38H56N2 — CID 87819308

IUPAC[3-butyl-2,5-bis(3,5-diethyl-4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCc1c(CC)cc(C2=CC(CCCC)=C(c3cc(CC)c(CCCCC)c(CC)c3)[N+]2=[N-])cc1CC
InChIInChI=1S/C38H56N2/c1-8-15-18-21-35-28(11-4)23-33(24-29(35)12-5)37-27-32(20-17-10-3)38(40(37)39)34-25-30(13-6)36(22-19-16-9-2)31(14-7)26-34/h23-27H,8-22H2,1-7H3
InChIKeyKBHCHNIJEHEUHO-UHFFFAOYSA-N
MW540.88 g/mol
LogP11.39
Rot. Bonds17

About [3-butyl-2,5-bis(3,5-diethyl-4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide

[3-butyl-2,5-bis(3,5-diethyl-4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87819308) has the molecular formula C38H56N2 and a molecular weight of 540.88 g/mol. Its IUPAC name is [3-butyl-2,5-bis(3,5-diethyl-4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[3-butyl-2,5-bis(3,5-diethyl-4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
PubChem CID87819308
Molecular FormulaC38H56N2
Molecular Weight540.88 g/mol
Exact Mass540.44
IUPAC Name[3-butyl-2,5-bis(3,5-diethyl-4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCc1c(CC)cc(C2=CC(CCCC)=C(c3cc(CC)c(CCCCC)c(CC)c3)[N+]2=[N-])cc1CC
InChIInChI=1S/C38H56N2/c1-8-15-18-21-35-28(11-4)23-33(24-29(35)12-5)37-27-32(20-17-10-3)38(40(37)39)34-25-30(13-6)36(22-19-16-9-2)31(14-7)26-34/h23-27H,8-22H2,1-7H3
InChIKeyKBHCHNIJEHEUHO-UHFFFAOYSA-N
XLogP11.39
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.88
LogP ≤ 511.39
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-butyl-2,5-bis(3,5-dibutyl-4-hexadecylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818797
[3-butyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;bis(propan-1-ol)
CID 87823361
[3-nonacosyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818304
bis(dimethylazanide);[3-henicosyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+)
CID 87819666
[3-butyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;diiodonickel
CID 87823072
[3-butyl-2,5-bis(3,5-dimethyl-4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821812
bis(butan-1-ol);[3-butyl-2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel
CID 87821748
bis(butan-1-ol);nickel;[3-octadecyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818653
[3-butyl-5-(3,4,5-tributylphenyl)-2-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(diethylazanide);nickel(2+)
CID 87820968
[3-butyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptacosane);nickel(2+)
CID 87822448
[2,5-bis(3-butyl-5-hexylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide
CID 87819615
[3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87820567

Frequently Asked Questions

What is the IUPAC name of [3-butyl-2,5-bis(3,5-diethyl-4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [3-butyl-2,5-bis(3,5-diethyl-4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87819308) is [3-butyl-2,5-bis(3,5-diethyl-4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [3-butyl-2,5-bis(3,5-diethyl-4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [3-butyl-2,5-bis(3,5-diethyl-4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCc1c(CC)cc(C2=CC(CCCC)=C(c3cc(CC)c(CCCCC)c(CC)c3)[N+]2=[N-])cc1CC.
What is the InChIKey of [3-butyl-2,5-bis(3,5-diethyl-4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The InChIKey is KBHCHNIJEHEUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N2/c1-8-15-18-21-35-28(11-4)23-33(24-29(35)12-5)37-27-32(20-17-10-3)38(40(37)39)34-25-30(13-6)36(22-19-16-9-2)31(14-7)26-34/h23-27H,8-22H2,1-7H3.
What are the key properties of [3-butyl-2,5-bis(3,5-diethyl-4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide?
[3-butyl-2,5-bis(3,5-diethyl-4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 540.88 g/mol, XLogP of 11.39, 17 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-diethyl-4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87819308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).