N,N-didecyl-4,5-diiodo-2-nitroaniline

C26H44I2N2O2 — CID 10919462

IUPACN,N-didecyl-4,5-diiodo-2-nitroaniline
SMILESCCCCCCCCCCN(CCCCCCCCCC)c1cc(I)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C26H44I2N2O2/c1-3-5-7-9-11-13-15-17-19-29(20-18-16-14-12-10-8-6-4-2)25-21-23(27)24(28)22-26(25)30(31)32/h21-22H,3-20H2,1-2H3
InChIKeyZJDQSJPOTXIVAS-UHFFFAOYSA-N
MW670.46 g/mol
LogP9.89
Rot. Bonds20

About N,N-didecyl-4,5-diiodo-2-nitroaniline

N,N-didecyl-4,5-diiodo-2-nitroaniline (PubChem CID 10919462) has the molecular formula C26H44I2N2O2 and a molecular weight of 670.46 g/mol. Its IUPAC name is N,N-didecyl-4,5-diiodo-2-nitroaniline.

Molecular Properties

Compound NameN,N-didecyl-4,5-diiodo-2-nitroaniline
PubChem CID10919462
Molecular FormulaC26H44I2N2O2
Molecular Weight670.46 g/mol
Exact Mass670.15
IUPAC NameN,N-didecyl-4,5-diiodo-2-nitroaniline
SMILESCCCCCCCCCCN(CCCCCCCCCC)c1cc(I)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C26H44I2N2O2/c1-3-5-7-9-11-13-15-17-19-29(20-18-16-14-12-10-8-6-4-2)25-21-23(27)24(28)22-26(25)30(31)32/h21-22H,3-20H2,1-2H3
InChIKeyZJDQSJPOTXIVAS-UHFFFAOYSA-N
XLogP9.89
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.46
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-diheptyl-2-nitroaniline
CID 139722585
2-nitro-N,N-dioctylaniline
CID 138786720
N,N-dihexyl-5-nitro-1,2-benzothiazol-6-amine
CID 71318150
N,N-dibutyl-2,4-dinitroaniline
CID 15758071
[4-(dibutylamino)-3-nitrophenyl]methanol
CID 28983399
N,N-dibutyl-4-(chloromethyl)-2-nitroaniline
CID 28983406
N-butyl-N-ethyl-3-iodo-4-nitroaniline
CID 106493796
4-(dipentylamino)-2-nitrobenzonitrile
CID 11472188
2-(4-bromo-N-butyl-2-nitroanilino)ethanol
CID 61448290
2-(N-butyl-5-chloro-2-nitroanilino)ethanol
CID 113316454
5-(dihexylamino)-4-fluoro-N-hexyl-2-nitrobenzamide
CID 132819478
N-heptyl-N-[4-[4-[heptyl(nitroso)amino]-3-nitrophenyl]sulfonyl-2-nitrophenyl]nitrous amide
CID 54589471

Frequently Asked Questions

What is the IUPAC name of N,N-didecyl-4,5-diiodo-2-nitroaniline?
The IUPAC name of N,N-didecyl-4,5-diiodo-2-nitroaniline (CID 10919462) is N,N-didecyl-4,5-diiodo-2-nitroaniline.
What is the SMILES notation for N,N-didecyl-4,5-diiodo-2-nitroaniline?
The canonical SMILES for N,N-didecyl-4,5-diiodo-2-nitroaniline is CCCCCCCCCCN(CCCCCCCCCC)c1cc(I)c(I)cc1[N+](=O)[O-].
What is the InChIKey of N,N-didecyl-4,5-diiodo-2-nitroaniline?
The InChIKey is ZJDQSJPOTXIVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44I2N2O2/c1-3-5-7-9-11-13-15-17-19-29(20-18-16-14-12-10-8-6-4-2)25-21-23(27)24(28)22-26(25)30(31)32/h21-22H,3-20H2,1-2H3.
What are the key properties of N,N-didecyl-4,5-diiodo-2-nitroaniline?
N,N-didecyl-4,5-diiodo-2-nitroaniline has a molecular weight of 670.46 g/mol, XLogP of 9.89, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-didecyl-4,5-diiodo-2-nitroaniline is sourced from PubChem (CID 10919462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).