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

C40H60N2 — CID 87821812

IUPAC[3-butyl-2,5-bis(3,5-dimethyl-4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCc1c(C)cc(C2=CC(CCCC)=C(c3cc(C)c(CCCCCCCC)c(C)c3)[N+]2=[N-])cc1C
InChIInChI=1S/C40H60N2/c1-8-11-14-16-18-20-23-37-30(4)25-35(26-31(37)5)39-29-34(22-13-10-3)40(42(39)41)36-27-32(6)38(33(7)28-36)24-21-19-17-15-12-9-2/h25-29H,8-24H2,1-7H3
InChIKeyRNLDDLVBLRIGPL-UHFFFAOYSA-N
MW568.93 g/mol
LogP12.72
Rot. Bonds19

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

[3-butyl-2,5-bis(3,5-dimethyl-4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87821812) has the molecular formula C40H60N2 and a molecular weight of 568.93 g/mol. Its IUPAC name is [3-butyl-2,5-bis(3,5-dimethyl-4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[3-butyl-2,5-bis(3,5-dimethyl-4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
PubChem CID87821812
Molecular FormulaC40H60N2
Molecular Weight568.93 g/mol
Exact Mass568.48
IUPAC Name[3-butyl-2,5-bis(3,5-dimethyl-4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCc1c(C)cc(C2=CC(CCCC)=C(c3cc(C)c(CCCCCCCC)c(C)c3)[N+]2=[N-])cc1C
InChIInChI=1S/C40H60N2/c1-8-11-14-16-18-20-23-37-30(4)25-35(26-31(37)5)39-29-34(22-13-10-3)40(42(39)41)36-27-32(6)38(33(7)28-36)24-21-19-17-15-12-9-2/h25-29H,8-24H2,1-7H3
InChIKeyRNLDDLVBLRIGPL-UHFFFAOYSA-N
XLogP12.72
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.93
LogP ≤ 512.72
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-nonacosyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818304
[3-butyl-2,5-bis(3,5-diethyl-4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819308
[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
[3-butyl-5-(3,5-dibutylphenyl)-2-(3,5-dihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)
CID 87819259
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-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;bis(propan-1-ol)
CID 87823361
bis(butan-1-ol);nickel;[3-octadecyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818653
[3-butyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;diiodonickel
CID 87823072
[3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane)
CID 87820566
[3-butyl-2,5-bis[3,5-di(docosyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octacosane)
CID 87820246

Frequently Asked Questions

What is the IUPAC name of [3-butyl-2,5-bis(3,5-dimethyl-4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [3-butyl-2,5-bis(3,5-dimethyl-4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87821812) is [3-butyl-2,5-bis(3,5-dimethyl-4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [3-butyl-2,5-bis(3,5-dimethyl-4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [3-butyl-2,5-bis(3,5-dimethyl-4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCCCCc1c(C)cc(C2=CC(CCCC)=C(c3cc(C)c(CCCCCCCC)c(C)c3)[N+]2=[N-])cc1C.
What is the InChIKey of [3-butyl-2,5-bis(3,5-dimethyl-4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The InChIKey is RNLDDLVBLRIGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60N2/c1-8-11-14-16-18-20-23-37-30(4)25-35(26-31(37)5)39-29-34(22-13-10-3)40(42(39)41)36-27-32(6)38(33(7)28-36)24-21-19-17-15-12-9-2/h25-29H,8-24H2,1-7H3.
What are the key properties of [3-butyl-2,5-bis(3,5-dimethyl-4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide?
[3-butyl-2,5-bis(3,5-dimethyl-4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 568.93 g/mol, XLogP of 12.72, 19 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-dimethyl-4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87821812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).