N-[1-[10-(4-acetamidopyridin-1-ium-1-yl)-1,10-diiododecyl]pyridin-1-ium-4-yl]acetamide

C24H34I2N4O2+2 — CID 57197205

IUPACN-[1-[10-(4-acetamidopyridin-1-ium-1-yl)-1,10-diiododecyl]pyridin-1-ium-4-yl]acetamide
SMILESCC(=O)Nc1cc[n+](C(I)CCCCCCCCC(I)[n+]2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C24H32I2N4O2/c1-19(31)27-21-11-15-29(16-12-21)23(25)9-7-5-3-4-6-8-10-24(26)30-17-13-22(14-18-30)28-20(2)32/h11-18,23-24H,3-10H2,1-2H3/p+2
InChIKeyMVFAXVYCOQKJNH-UHFFFAOYSA-P
MW664.37 g/mol
LogP5.87
Rot. Bonds13

About N-[1-[10-(4-acetamidopyridin-1-ium-1-yl)-1,10-diiododecyl]pyridin-1-ium-4-yl]acetamide

N-[1-[10-(4-acetamidopyridin-1-ium-1-yl)-1,10-diiododecyl]pyridin-1-ium-4-yl]acetamide (PubChem CID 57197205) has the molecular formula C24H34I2N4O2+2 and a molecular weight of 664.37 g/mol. Its IUPAC name is N-[1-[10-(4-acetamidopyridin-1-ium-1-yl)-1,10-diiododecyl]pyridin-1-ium-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[10-(4-acetamidopyridin-1-ium-1-yl)-1,10-diiododecyl]pyridin-1-ium-4-yl]acetamide
PubChem CID57197205
Molecular FormulaC24H34I2N4O2+2
Molecular Weight664.37 g/mol
Exact Mass664.08
IUPAC NameN-[1-[10-(4-acetamidopyridin-1-ium-1-yl)-1,10-diiododecyl]pyridin-1-ium-4-yl]acetamide
SMILESCC(=O)Nc1cc[n+](C(I)CCCCCCCCC(I)[n+]2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C24H32I2N4O2/c1-19(31)27-21-11-15-29(16-12-21)23(25)9-7-5-3-4-6-8-10-24(26)30-17-13-22(14-18-30)28-20(2)32/h11-18,23-24H,3-10H2,1-2H3/p+2
InChIKeyMVFAXVYCOQKJNH-UHFFFAOYSA-P
XLogP5.87
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.37
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-iodohexyl)-4-methylpyridin-1-ium
CID 69343172
N-(4-iodophenyl)acetamide
CID 12147
N-phenylacetamide
CID 101272191
N-(1-benzylpyridin-1-ium-4-yl)acetamide
CID 21235965
octan-2-yl 4-acetamidobenzoate
CID 102596170
N-[4-[(5S)-5-amino-6-sulfanylhexoxy]phenyl]acetamide
CID 87875819
N-[4-(5-amino-6-sulfanylhexoxy)phenyl]acetamide;hydrochloride
CID 18458162
methyl (2R)-2-(4-acetamidophenoxy)tetradecanoate
CID 98093426
N-[4-(3-methylimidazol-3-ium-1-yl)phenyl]acetamide
CID 155819488
N-[4-[(1S)-1,4-diaminobutyl]phenyl]acetamide
CID 171226174
(2S)-N-(4-acetamidophenyl)-2-methylpentanamide
CID 670216
N-[4-(pentan-2-ylamino)phenyl]acetamide
CID 43190900

Frequently Asked Questions

What is the IUPAC name of N-[1-[10-(4-acetamidopyridin-1-ium-1-yl)-1,10-diiododecyl]pyridin-1-ium-4-yl]acetamide?
The IUPAC name of N-[1-[10-(4-acetamidopyridin-1-ium-1-yl)-1,10-diiododecyl]pyridin-1-ium-4-yl]acetamide (CID 57197205) is N-[1-[10-(4-acetamidopyridin-1-ium-1-yl)-1,10-diiododecyl]pyridin-1-ium-4-yl]acetamide.
What is the SMILES notation for N-[1-[10-(4-acetamidopyridin-1-ium-1-yl)-1,10-diiododecyl]pyridin-1-ium-4-yl]acetamide?
The canonical SMILES for N-[1-[10-(4-acetamidopyridin-1-ium-1-yl)-1,10-diiododecyl]pyridin-1-ium-4-yl]acetamide is CC(=O)Nc1cc[n+](C(I)CCCCCCCCC(I)[n+]2ccc(NC(C)=O)cc2)cc1.
What is the InChIKey of N-[1-[10-(4-acetamidopyridin-1-ium-1-yl)-1,10-diiododecyl]pyridin-1-ium-4-yl]acetamide?
The InChIKey is MVFAXVYCOQKJNH-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H32I2N4O2/c1-19(31)27-21-11-15-29(16-12-21)23(25)9-7-5-3-4-6-8-10-24(26)30-17-13-22(14-18-30)28-20(2)32/h11-18,23-24H,3-10H2,1-2H3/p+2.
What are the key properties of N-[1-[10-(4-acetamidopyridin-1-ium-1-yl)-1,10-diiododecyl]pyridin-1-ium-4-yl]acetamide?
N-[1-[10-(4-acetamidopyridin-1-ium-1-yl)-1,10-diiododecyl]pyridin-1-ium-4-yl]acetamide has a molecular weight of 664.37 g/mol, XLogP of 5.87, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[10-(4-acetamidopyridin-1-ium-1-yl)-1,10-diiododecyl]pyridin-1-ium-4-yl]acetamide is sourced from PubChem (CID 57197205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).