2-[3-(N-[(E)-(1-pentylpyridin-1-ium-4-yl)methylideneamino]anilino)propyl]isoindole-1,3-dione bromide

C28H31BrN4O2 — CID 122538174

IUPAC2-[3-(N-[(E)-(1-pentylpyridin-1-ium-4-yl)methylideneamino]anilino)propyl]isoindole-1,3-dione bromide
SMILESCCCCC[n+]1ccc(/C=N/N(CCCN2C(=O)c3ccccc3C2=O)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C28H31N4O2.BrH/c1-2-3-9-17-30-20-15-23(16-21-30)22-29-32(24-11-5-4-6-12-24)19-10-18-31-27(33)25-13-7-8-14-26(25)28(31)34;/h4-8,11-16,20-22H,2-3,9-10,17-19H2,1H3;1H/q+1;/p-1
InChIKeyUORCAFPCEQMVNK-UHFFFAOYSA-M
MW535.49 g/mol
LogP1.70
Rot. Bonds11

About 2-[3-(N-[(E)-(1-pentylpyridin-1-ium-4-yl)methylideneamino]anilino)propyl]isoindole-1,3-dione bromide

2-[3-(N-[(E)-(1-pentylpyridin-1-ium-4-yl)methylideneamino]anilino)propyl]isoindole-1,3-dione bromide (PubChem CID 122538174) has the molecular formula C28H31BrN4O2 and a molecular weight of 535.49 g/mol. Its IUPAC name is 2-[3-(N-[(E)-(1-pentylpyridin-1-ium-4-yl)methylideneamino]anilino)propyl]isoindole-1,3-dione bromide.

Molecular Properties

Compound Name2-[3-(N-[(E)-(1-pentylpyridin-1-ium-4-yl)methylideneamino]anilino)propyl]isoindole-1,3-dione bromide
PubChem CID122538174
Molecular FormulaC28H31BrN4O2
Molecular Weight535.49 g/mol
Exact Mass534.16
IUPAC Name2-[3-(N-[(E)-(1-pentylpyridin-1-ium-4-yl)methylideneamino]anilino)propyl]isoindole-1,3-dione bromide
SMILESCCCCC[n+]1ccc(/C=N/N(CCCN2C(=O)c3ccccc3C2=O)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C28H31N4O2.BrH/c1-2-3-9-17-30-20-15-23(16-21-30)22-29-32(24-11-5-4-6-12-24)19-10-18-31-27(33)25-13-7-8-14-26(25)28(31)34;/h4-8,11-16,20-22H,2-3,9-10,17-19H2,1H3;1H/q+1;/p-1
InChIKeyUORCAFPCEQMVNK-UHFFFAOYSA-M
XLogP1.70
TPSA56.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.49
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 134814226
CID 134814226
CID 167793
CID 167793
CID 231380
CID 231380
CID 709455
CID 709455
CID 2925330
CID 2925330
CID 44381305
CID 44381305
CID 134814219
CID 134814219
CID 145704651
CID 145704651
CID 155548427
CID 155548427
CID 872783
CID 872783
CID 1026487
CID 1026487
CID 3236714
CID 3236714

Frequently Asked Questions

What is the IUPAC name of 2-[3-(N-[(E)-(1-pentylpyridin-1-ium-4-yl)methylideneamino]anilino)propyl]isoindole-1,3-dione bromide?
The IUPAC name of 2-[3-(N-[(E)-(1-pentylpyridin-1-ium-4-yl)methylideneamino]anilino)propyl]isoindole-1,3-dione bromide (CID 122538174) is 2-[3-(N-[(E)-(1-pentylpyridin-1-ium-4-yl)methylideneamino]anilino)propyl]isoindole-1,3-dione bromide.
What is the SMILES notation for 2-[3-(N-[(E)-(1-pentylpyridin-1-ium-4-yl)methylideneamino]anilino)propyl]isoindole-1,3-dione bromide?
The canonical SMILES for 2-[3-(N-[(E)-(1-pentylpyridin-1-ium-4-yl)methylideneamino]anilino)propyl]isoindole-1,3-dione bromide is CCCCC[n+]1ccc(/C=N/N(CCCN2C(=O)c3ccccc3C2=O)c2ccccc2)cc1.[Br-].
What is the InChIKey of 2-[3-(N-[(E)-(1-pentylpyridin-1-ium-4-yl)methylideneamino]anilino)propyl]isoindole-1,3-dione bromide?
The InChIKey is UORCAFPCEQMVNK-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H31N4O2.BrH/c1-2-3-9-17-30-20-15-23(16-21-30)22-29-32(24-11-5-4-6-12-24)19-10-18-31-27(33)25-13-7-8-14-26(25)28(31)34;/h4-8,11-16,20-22H,2-3,9-10,17-19H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-[3-(N-[(E)-(1-pentylpyridin-1-ium-4-yl)methylideneamino]anilino)propyl]isoindole-1,3-dione bromide?
2-[3-(N-[(E)-(1-pentylpyridin-1-ium-4-yl)methylideneamino]anilino)propyl]isoindole-1,3-dione bromide has a molecular weight of 535.49 g/mol, XLogP of 1.70, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(N-[(E)-(1-pentylpyridin-1-ium-4-yl)methylideneamino]anilino)propyl]isoindole-1,3-dione bromide is sourced from PubChem (CID 122538174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).