2-(2-chloroethyl)-5-iodo-1-(6-methylheptan-2-yl)benzimidazole

C17H24ClIN2 — CID 66082234

IUPAC2-(2-chloroethyl)-5-iodo-1-(6-methylheptan-2-yl)benzimidazole
SMILESCC(C)CCCC(C)n1c(CCCl)nc2cc(I)ccc21
InChIInChI=1S/C17H24ClIN2/c1-12(2)5-4-6-13(3)21-16-8-7-14(19)11-15(16)20-17(21)9-10-18/h7-8,11-13H,4-6,9-10H2,1-3H3
InChIKeyFVMYYGBMYDTYLB-UHFFFAOYSA-N
MW418.75 g/mol
LogP5.81
Rot. Bonds7

About 2-(2-chloroethyl)-5-iodo-1-(6-methylheptan-2-yl)benzimidazole

2-(2-chloroethyl)-5-iodo-1-(6-methylheptan-2-yl)benzimidazole (PubChem CID 66082234) has the molecular formula C17H24ClIN2 and a molecular weight of 418.75 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-iodo-1-(6-methylheptan-2-yl)benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-iodo-1-(6-methylheptan-2-yl)benzimidazole
PubChem CID66082234
Molecular FormulaC17H24ClIN2
Molecular Weight418.75 g/mol
Exact Mass418.07
IUPAC Name2-(2-chloroethyl)-5-iodo-1-(6-methylheptan-2-yl)benzimidazole
SMILESCC(C)CCCC(C)n1c(CCCl)nc2cc(I)ccc21
InChIInChI=1S/C17H24ClIN2/c1-12(2)5-4-6-13(3)21-16-8-7-14(19)11-15(16)20-17(21)9-10-18/h7-8,11-13H,4-6,9-10H2,1-3H3
InChIKeyFVMYYGBMYDTYLB-UHFFFAOYSA-N
XLogP5.81
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.75
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-iodo-1-(6-methylheptan-2-yl)benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-5-iodo-1-(6-methylheptan-2-yl)benzimidazole (CID 66082234) is 2-(2-chloroethyl)-5-iodo-1-(6-methylheptan-2-yl)benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-iodo-1-(6-methylheptan-2-yl)benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-5-iodo-1-(6-methylheptan-2-yl)benzimidazole is CC(C)CCCC(C)n1c(CCCl)nc2cc(I)ccc21.
What is the InChIKey of 2-(2-chloroethyl)-5-iodo-1-(6-methylheptan-2-yl)benzimidazole?
The InChIKey is FVMYYGBMYDTYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClIN2/c1-12(2)5-4-6-13(3)21-16-8-7-14(19)11-15(16)20-17(21)9-10-18/h7-8,11-13H,4-6,9-10H2,1-3H3.
What are the key properties of 2-(2-chloroethyl)-5-iodo-1-(6-methylheptan-2-yl)benzimidazole?
2-(2-chloroethyl)-5-iodo-1-(6-methylheptan-2-yl)benzimidazole has a molecular weight of 418.75 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-iodo-1-(6-methylheptan-2-yl)benzimidazole is sourced from PubChem (CID 66082234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).