1-[12-(2-amino-5-phenylpyridin-1-ium-1-yl)dodecyl]-5-phenylpyridin-1-ium-2-amine diiodide

C34H44I2N4 — CID 24740298

IUPAC1-[12-(2-amino-5-phenylpyridin-1-ium-1-yl)dodecyl]-5-phenylpyridin-1-ium-2-amine diiodide
SMILESNc1ccc(-c2ccccc2)c[n+]1CCCCCCCCCCCC[n+]1cc(-c2ccccc2)ccc1N.[I-].[I-]
InChIInChI=1S/C34H42N4.2HI/c35-33-23-21-31(29-17-11-9-12-18-29)27-37(33)25-15-7-5-3-1-2-4-6-8-16-26-38-28-32(22-24-34(38)36)30-19-13-10-14-20-30;;/h9-14,17-24,27-28,35-36H,1-8,15-16,25-26H2;2*1H
InChIKeyVRNXHNJALGBNJZ-UHFFFAOYSA-N
MW762.56 g/mol
LogP1.37
Rot. Bonds15

About 1-[12-(2-amino-5-phenylpyridin-1-ium-1-yl)dodecyl]-5-phenylpyridin-1-ium-2-amine diiodide

1-[12-(2-amino-5-phenylpyridin-1-ium-1-yl)dodecyl]-5-phenylpyridin-1-ium-2-amine diiodide (PubChem CID 24740298) has the molecular formula C34H44I2N4 and a molecular weight of 762.56 g/mol. Its IUPAC name is 1-[12-(2-amino-5-phenylpyridin-1-ium-1-yl)dodecyl]-5-phenylpyridin-1-ium-2-amine diiodide.

Molecular Properties

Compound Name1-[12-(2-amino-5-phenylpyridin-1-ium-1-yl)dodecyl]-5-phenylpyridin-1-ium-2-amine diiodide
PubChem CID24740298
Molecular FormulaC34H44I2N4
Molecular Weight762.56 g/mol
Exact Mass762.17
IUPAC Name1-[12-(2-amino-5-phenylpyridin-1-ium-1-yl)dodecyl]-5-phenylpyridin-1-ium-2-amine diiodide
SMILESNc1ccc(-c2ccccc2)c[n+]1CCCCCCCCCCCC[n+]1cc(-c2ccccc2)ccc1N.[I-].[I-]
InChIInChI=1S/C34H42N4.2HI/c35-33-23-21-31(29-17-11-9-12-18-29)27-37(33)25-15-7-5-3-1-2-4-6-8-16-26-38-28-32(22-24-34(38)36)30-19-13-10-14-20-30;;/h9-14,17-24,27-28,35-36H,1-8,15-16,25-26H2;2*1H
InChIKeyVRNXHNJALGBNJZ-UHFFFAOYSA-N
XLogP1.37
TPSA59.80 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500762.56
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[12-(2-amino-5-phenylpyridin-1-ium-1-yl)dodecyl]-5-phenylpyridin-1-ium-2-amine diiodide?
The IUPAC name of 1-[12-(2-amino-5-phenylpyridin-1-ium-1-yl)dodecyl]-5-phenylpyridin-1-ium-2-amine diiodide (CID 24740298) is 1-[12-(2-amino-5-phenylpyridin-1-ium-1-yl)dodecyl]-5-phenylpyridin-1-ium-2-amine diiodide.
What is the SMILES notation for 1-[12-(2-amino-5-phenylpyridin-1-ium-1-yl)dodecyl]-5-phenylpyridin-1-ium-2-amine diiodide?
The canonical SMILES for 1-[12-(2-amino-5-phenylpyridin-1-ium-1-yl)dodecyl]-5-phenylpyridin-1-ium-2-amine diiodide is Nc1ccc(-c2ccccc2)c[n+]1CCCCCCCCCCCC[n+]1cc(-c2ccccc2)ccc1N.[I-].[I-].
What is the InChIKey of 1-[12-(2-amino-5-phenylpyridin-1-ium-1-yl)dodecyl]-5-phenylpyridin-1-ium-2-amine diiodide?
The InChIKey is VRNXHNJALGBNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4.2HI/c35-33-23-21-31(29-17-11-9-12-18-29)27-37(33)25-15-7-5-3-1-2-4-6-8-16-26-38-28-32(22-24-34(38)36)30-19-13-10-14-20-30;;/h9-14,17-24,27-28,35-36H,1-8,15-16,25-26H2;2*1H.
What are the key properties of 1-[12-(2-amino-5-phenylpyridin-1-ium-1-yl)dodecyl]-5-phenylpyridin-1-ium-2-amine diiodide?
1-[12-(2-amino-5-phenylpyridin-1-ium-1-yl)dodecyl]-5-phenylpyridin-1-ium-2-amine diiodide has a molecular weight of 762.56 g/mol, XLogP of 1.37, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[12-(2-amino-5-phenylpyridin-1-ium-1-yl)dodecyl]-5-phenylpyridin-1-ium-2-amine diiodide is sourced from PubChem (CID 24740298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).