1-N,2-N-bis(4-iodobutyl)benzene-1,2-dicarboxamide

C16H22I2N2O2 — CID 139952452

IUPAC1-N,2-N-bis(4-iodobutyl)benzene-1,2-dicarboxamide
SMILESO=C(NCCCCI)c1ccccc1C(=O)NCCCCI
InChIInChI=1S/C16H22I2N2O2/c17-9-3-5-11-19-15(21)13-7-1-2-8-14(13)16(22)20-12-6-4-10-18/h1-2,7-8H,3-6,9-12H2,(H,19,21)(H,20,22)
InChIKeyCBNWEMFQIKUJFD-UHFFFAOYSA-N
MW528.17 g/mol
LogP3.58
Rot. Bonds10

About 1-N,2-N-bis(4-iodobutyl)benzene-1,2-dicarboxamide

1-N,2-N-bis(4-iodobutyl)benzene-1,2-dicarboxamide (PubChem CID 139952452) has the molecular formula C16H22I2N2O2 and a molecular weight of 528.17 g/mol. Its IUPAC name is 1-N,2-N-bis(4-iodobutyl)benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N,2-N-bis(4-iodobutyl)benzene-1,2-dicarboxamide
PubChem CID139952452
Molecular FormulaC16H22I2N2O2
Molecular Weight528.17 g/mol
Exact Mass527.98
IUPAC Name1-N,2-N-bis(4-iodobutyl)benzene-1,2-dicarboxamide
SMILESO=C(NCCCCI)c1ccccc1C(=O)NCCCCI
InChIInChI=1S/C16H22I2N2O2/c17-9-3-5-11-19-15(21)13-7-1-2-8-14(13)16(22)20-12-6-4-10-18/h1-2,7-8H,3-6,9-12H2,(H,19,21)(H,20,22)
InChIKeyCBNWEMFQIKUJFD-UHFFFAOYSA-N
XLogP3.58
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.17
LogP ≤ 53.58
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'}

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Related Compounds

N-(6-iodohexyl)naphthalene-1-carboxamide
CID 107848597
2-[6-[(2-carboxybenzoyl)amino]hexylcarbamoyl]benzoic acid
CID 3829688
1-N,2-N-bis(4-aminobutyl)benzene-1,2-dicarboxamide
CID 171064318
3-chloro-2-fluoro-N-(4-iodobutyl)benzamide
CID 106846240
2,3-difluoro-N-(3-iodopropyl)benzamide
CID 114504531
3-chloro-N-(4-iodobutyl)-2-methylbenzamide
CID 107100317
3-bromo-2-fluoro-N-(6-iodohexyl)benzamide
CID 114020519
N-(3-iodopropyl)-2-nitrobenzamide
CID 114504241
2,3,4-trifluoro-N-(6-iodohexyl)benzamide
CID 107848024
2-hydroxy-N-(3-iodopropyl)-3-methylbenzamide
CID 114504231
2,3-dichloro-N-(3-iodopropyl)benzamide
CID 114504005
N-(6-iodohexyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 107848624

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis(4-iodobutyl)benzene-1,2-dicarboxamide?
The IUPAC name of 1-N,2-N-bis(4-iodobutyl)benzene-1,2-dicarboxamide (CID 139952452) is 1-N,2-N-bis(4-iodobutyl)benzene-1,2-dicarboxamide.
What is the SMILES notation for 1-N,2-N-bis(4-iodobutyl)benzene-1,2-dicarboxamide?
The canonical SMILES for 1-N,2-N-bis(4-iodobutyl)benzene-1,2-dicarboxamide is O=C(NCCCCI)c1ccccc1C(=O)NCCCCI.
What is the InChIKey of 1-N,2-N-bis(4-iodobutyl)benzene-1,2-dicarboxamide?
The InChIKey is CBNWEMFQIKUJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22I2N2O2/c17-9-3-5-11-19-15(21)13-7-1-2-8-14(13)16(22)20-12-6-4-10-18/h1-2,7-8H,3-6,9-12H2,(H,19,21)(H,20,22).
What are the key properties of 1-N,2-N-bis(4-iodobutyl)benzene-1,2-dicarboxamide?
1-N,2-N-bis(4-iodobutyl)benzene-1,2-dicarboxamide has a molecular weight of 528.17 g/mol, XLogP of 3.58, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis(4-iodobutyl)benzene-1,2-dicarboxamide is sourced from PubChem (CID 139952452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).