N,N-dihexadecyl-4-(3-pyridin-1-ium-4-ylprop-1-enyl)aniline iodide

C46H79IN2 — CID 91533990

IUPACN,N-dihexadecyl-4-(3-pyridin-1-ium-4-ylprop-1-enyl)aniline iodide
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)c1ccc(C=CCc2cc[nH+]cc2)cc1.[I-]
InChIInChI=1S/C46H78N2.HI/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-42-48(43-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)46-36-34-44(35-37-46)32-31-33-45-38-40-47-41-39-45;/h31-32,34-41H,3-30,33,42-43H2,1-2H3;1H
InChIKeyYTONUQJLXHZFOH-UHFFFAOYSA-N
MW787.06 g/mol
LogP11.53
Rot. Bonds34

About N,N-dihexadecyl-4-(3-pyridin-1-ium-4-ylprop-1-enyl)aniline iodide

N,N-dihexadecyl-4-(3-pyridin-1-ium-4-ylprop-1-enyl)aniline iodide (PubChem CID 91533990) has the molecular formula C46H79IN2 and a molecular weight of 787.06 g/mol. Its IUPAC name is N,N-dihexadecyl-4-(3-pyridin-1-ium-4-ylprop-1-enyl)aniline iodide.

Molecular Properties

Compound NameN,N-dihexadecyl-4-(3-pyridin-1-ium-4-ylprop-1-enyl)aniline iodide
PubChem CID91533990
Molecular FormulaC46H79IN2
Molecular Weight787.06 g/mol
Exact Mass786.53
IUPAC NameN,N-dihexadecyl-4-(3-pyridin-1-ium-4-ylprop-1-enyl)aniline iodide
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)c1ccc(C=CCc2cc[nH+]cc2)cc1.[I-]
InChIInChI=1S/C46H78N2.HI/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-42-48(43-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)46-36-34-44(35-37-46)32-31-33-45-38-40-47-41-39-45;/h31-32,34-41H,3-30,33,42-43H2,1-2H3;1H
InChIKeyYTONUQJLXHZFOH-UHFFFAOYSA-N
XLogP11.53
TPSA17.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds34
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.06
LogP ≤ 511.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dihexadecyl-4-(3-pyridin-1-ium-4-ylprop-1-enyl)aniline iodide?
The IUPAC name of N,N-dihexadecyl-4-(3-pyridin-1-ium-4-ylprop-1-enyl)aniline iodide (CID 91533990) is N,N-dihexadecyl-4-(3-pyridin-1-ium-4-ylprop-1-enyl)aniline iodide.
What is the SMILES notation for N,N-dihexadecyl-4-(3-pyridin-1-ium-4-ylprop-1-enyl)aniline iodide?
The canonical SMILES for N,N-dihexadecyl-4-(3-pyridin-1-ium-4-ylprop-1-enyl)aniline iodide is CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)c1ccc(C=CCc2cc[nH+]cc2)cc1.[I-].
What is the InChIKey of N,N-dihexadecyl-4-(3-pyridin-1-ium-4-ylprop-1-enyl)aniline iodide?
The InChIKey is YTONUQJLXHZFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H78N2.HI/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-42-48(43-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)46-36-34-44(35-37-46)32-31-33-45-38-40-47-41-39-45;/h31-32,34-41H,3-30,33,42-43H2,1-2H3;1H.
What are the key properties of N,N-dihexadecyl-4-(3-pyridin-1-ium-4-ylprop-1-enyl)aniline iodide?
N,N-dihexadecyl-4-(3-pyridin-1-ium-4-ylprop-1-enyl)aniline iodide has a molecular weight of 787.06 g/mol, XLogP of 11.53, 34 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dihexadecyl-4-(3-pyridin-1-ium-4-ylprop-1-enyl)aniline iodide is sourced from PubChem (CID 91533990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).