[2,5-bis(3-butylphenyl)-3-oct-1-enylpyrrol-1-ium-1-ylidene]azanide

C32H42N2 — CID 87818810

IUPAC[2,5-bis(3-butylphenyl)-3-oct-1-enylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCC=CC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1
InChIInChI=1S/C32H42N2/c1-4-7-10-11-12-13-20-30-25-31(28-21-14-18-26(23-28)16-8-5-2)34(33)32(30)29-22-15-19-27(24-29)17-9-6-3/h13-15,18-25H,4-12,16-17H2,1-3H3
InChIKeyVHZMSUFVHPBBPZ-UHFFFAOYSA-N
MW454.70 g/mol
LogP9.70
Rot. Bonds14

About [2,5-bis(3-butylphenyl)-3-oct-1-enylpyrrol-1-ium-1-ylidene]azanide

[2,5-bis(3-butylphenyl)-3-oct-1-enylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87818810) has the molecular formula C32H42N2 and a molecular weight of 454.70 g/mol. Its IUPAC name is [2,5-bis(3-butylphenyl)-3-oct-1-enylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[2,5-bis(3-butylphenyl)-3-oct-1-enylpyrrol-1-ium-1-ylidene]azanide
PubChem CID87818810
Molecular FormulaC32H42N2
Molecular Weight454.70 g/mol
Exact Mass454.33
IUPAC Name[2,5-bis(3-butylphenyl)-3-oct-1-enylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCC=CC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1
InChIInChI=1S/C32H42N2/c1-4-7-10-11-12-13-20-30-25-31(28-21-14-18-26(23-28)16-8-5-2)34(33)32(30)29-22-15-19-27(24-29)17-9-6-3/h13-15,18-25H,4-12,16-17H2,1-3H3
InChIKeyVHZMSUFVHPBBPZ-UHFFFAOYSA-N
XLogP9.70
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 59.70
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

[2,5-bis(3,5-dibutylphenyl)-3-dodec-1-enylpyrrol-1-ium-1-ylidene]azanide
CID 87819329
[5-(3-butylphenyl)-2-(2-nonacos-4-ynylphenyl)-3-pent-1-enylpyrrol-1-ium-1-ylidene]azanide
CID 87820730
[3-butyl-2-(3-butylphenyl)-5-(3-undecylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819880
[5-(3-butylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87819604
[3-butyl-2,5-bis(3-hexacosylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819632
[3-butyl-2-(3-butylphenyl)-5-(2-tetracos-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87817468
[4-butyl-2-(3-butylphenyl)-3-hexadec-1-enyl-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819090
[3-butyl-2-(3-butylphenyl)-4-non-1-enyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87820433
[5-(3-butylphenyl)-2-(2-octacos-3-enylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide
CID 87819516
[2,5-bis(3-butylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87817386
[2,5-bis(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87818631
[5-(3-ethylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87817909

Frequently Asked Questions

What is the IUPAC name of [2,5-bis(3-butylphenyl)-3-oct-1-enylpyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [2,5-bis(3-butylphenyl)-3-oct-1-enylpyrrol-1-ium-1-ylidene]azanide (CID 87818810) is [2,5-bis(3-butylphenyl)-3-oct-1-enylpyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [2,5-bis(3-butylphenyl)-3-oct-1-enylpyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [2,5-bis(3-butylphenyl)-3-oct-1-enylpyrrol-1-ium-1-ylidene]azanide is CCCCCCC=CC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1.
What is the InChIKey of [2,5-bis(3-butylphenyl)-3-oct-1-enylpyrrol-1-ium-1-ylidene]azanide?
The InChIKey is VHZMSUFVHPBBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2/c1-4-7-10-11-12-13-20-30-25-31(28-21-14-18-26(23-28)16-8-5-2)34(33)32(30)29-22-15-19-27(24-29)17-9-6-3/h13-15,18-25H,4-12,16-17H2,1-3H3.
What are the key properties of [2,5-bis(3-butylphenyl)-3-oct-1-enylpyrrol-1-ium-1-ylidene]azanide?
[2,5-bis(3-butylphenyl)-3-oct-1-enylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 454.70 g/mol, XLogP of 9.70, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis(3-butylphenyl)-3-oct-1-enylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87818810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).