[3-butyl-2-(4-butylphenyl)-5-(4-hexylphenyl)-4-nonadec-1-enylpyrrol-1-ium-1-ylidene]azanide

C49H76N2 — CID 87817304

IUPAC[3-butyl-2-(4-butylphenyl)-5-(4-hexylphenyl)-4-nonadec-1-enylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCCCCCCCCCC=CC1=C(c2ccc(CCCCCC)cc2)[N+](=[N-])C(c2ccc(CCCC)cc2)=C1CCCC
InChIInChI=1S/C49H76N2/c1-5-9-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-33-47-46(32-12-8-4)48(44-38-34-42(35-39-44)30-11-7-3)51(50)49(47)45-40-36-43(37-41-45)31-28-14-10-6-2/h29,33-41H,5-28,30-32H2,1-4H3
InChIKeyPSHLSVNSNCPDSI-UHFFFAOYSA-N
MW693.16 g/mol
LogP16.33
Rot. Bonds30

About [3-butyl-2-(4-butylphenyl)-5-(4-hexylphenyl)-4-nonadec-1-enylpyrrol-1-ium-1-ylidene]azanide

[3-butyl-2-(4-butylphenyl)-5-(4-hexylphenyl)-4-nonadec-1-enylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87817304) has the molecular formula C49H76N2 and a molecular weight of 693.16 g/mol. Its IUPAC name is [3-butyl-2-(4-butylphenyl)-5-(4-hexylphenyl)-4-nonadec-1-enylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[3-butyl-2-(4-butylphenyl)-5-(4-hexylphenyl)-4-nonadec-1-enylpyrrol-1-ium-1-ylidene]azanide
PubChem CID87817304
Molecular FormulaC49H76N2
Molecular Weight693.16 g/mol
Exact Mass692.60
IUPAC Name[3-butyl-2-(4-butylphenyl)-5-(4-hexylphenyl)-4-nonadec-1-enylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCCCCCCCCCC=CC1=C(c2ccc(CCCCCC)cc2)[N+](=[N-])C(c2ccc(CCCC)cc2)=C1CCCC
InChIInChI=1S/C49H76N2/c1-5-9-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-33-47-46(32-12-8-4)48(44-38-34-42(35-39-44)30-11-7-3)51(50)49(47)45-40-36-43(37-41-45)31-28-14-10-6-2/h29,33-41H,5-28,30-32H2,1-4H3
InChIKeyPSHLSVNSNCPDSI-UHFFFAOYSA-N
XLogP16.33
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds30
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.16
LogP ≤ 516.33
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-(4-butylphenyl)-5-(4-hexylphenyl)-4-nonadec-1-enylpyrrol-1-ium-1-ylidene]azanide;ethanol;nickel
CID 87817303
[4-butyl-2-(4-butylphenyl)-3-tetracos-1-enyl-5-(4-tricosylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+)
CID 87818983
[2,5-bis(3,5-dipentylphenyl)-3-heptacos-1-enyl-4-hexylpyrrol-1-ium-1-ylidene]azanide
CID 87817851
[3-butyl-2-(3-butylphenyl)-4-non-1-enyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87820433
[4-butyl-2-(3-butylphenyl)-3-hexadec-1-enyl-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819090
[4-butyl-3-hex-1-enyl-2-(3-hexylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821844
[3-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dioctylphenyl)-4-heptadec-1-enylpyrrol-1-ium-1-ylidene]azanide;bis(heptadecane);nickel(2+)
CID 87820479
[2-(4-butylphenyl)-3,4-dioctyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819343
[2-(4-butylphenyl)-4-hexyl-5-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87816978
[4-butyl-3-hexyl-2-(4-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821217
[3-butyl-2,5-bis(3-pentylphenyl)-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane)
CID 87817728
[3-octyl-2,5-bis(4-octylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87820765

Frequently Asked Questions

What is the IUPAC name of [3-butyl-2-(4-butylphenyl)-5-(4-hexylphenyl)-4-nonadec-1-enylpyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [3-butyl-2-(4-butylphenyl)-5-(4-hexylphenyl)-4-nonadec-1-enylpyrrol-1-ium-1-ylidene]azanide (CID 87817304) is [3-butyl-2-(4-butylphenyl)-5-(4-hexylphenyl)-4-nonadec-1-enylpyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [3-butyl-2-(4-butylphenyl)-5-(4-hexylphenyl)-4-nonadec-1-enylpyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [3-butyl-2-(4-butylphenyl)-5-(4-hexylphenyl)-4-nonadec-1-enylpyrrol-1-ium-1-ylidene]azanide is CCCCCCCCCCCCCCCCCC=CC1=C(c2ccc(CCCCCC)cc2)[N+](=[N-])C(c2ccc(CCCC)cc2)=C1CCCC.
What is the InChIKey of [3-butyl-2-(4-butylphenyl)-5-(4-hexylphenyl)-4-nonadec-1-enylpyrrol-1-ium-1-ylidene]azanide?
The InChIKey is PSHLSVNSNCPDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H76N2/c1-5-9-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-33-47-46(32-12-8-4)48(44-38-34-42(35-39-44)30-11-7-3)51(50)49(47)45-40-36-43(37-41-45)31-28-14-10-6-2/h29,33-41H,5-28,30-32H2,1-4H3.
What are the key properties of [3-butyl-2-(4-butylphenyl)-5-(4-hexylphenyl)-4-nonadec-1-enylpyrrol-1-ium-1-ylidene]azanide?
[3-butyl-2-(4-butylphenyl)-5-(4-hexylphenyl)-4-nonadec-1-enylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 693.16 g/mol, XLogP of 16.33, 30 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-2-(4-butylphenyl)-5-(4-hexylphenyl)-4-nonadec-1-enylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87817304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).