2-iodo-1-methyl-5-(6-methyldodecan-6-yl)pyrrole

C18H32IN — CID 146377615

IUPAC2-iodo-1-methyl-5-(6-methyldodecan-6-yl)pyrrole
SMILESCCCCCCC(C)(CCCCC)c1ccc(I)n1C
InChIInChI=1S/C18H32IN/c1-5-7-9-11-15-18(3,14-10-8-6-2)16-12-13-17(19)20(16)4/h12-13H,5-11,14-15H2,1-4H3
InChIKeyYZYQUHCMLVXVPD-UHFFFAOYSA-N
MW389.37 g/mol
LogP6.44
Rot. Bonds10

About 2-iodo-1-methyl-5-(6-methyldodecan-6-yl)pyrrole

2-iodo-1-methyl-5-(6-methyldodecan-6-yl)pyrrole (PubChem CID 146377615) has the molecular formula C18H32IN and a molecular weight of 389.37 g/mol. Its IUPAC name is 2-iodo-1-methyl-5-(6-methyldodecan-6-yl)pyrrole.

Molecular Properties

Compound Name2-iodo-1-methyl-5-(6-methyldodecan-6-yl)pyrrole
PubChem CID146377615
Molecular FormulaC18H32IN
Molecular Weight389.37 g/mol
Exact Mass389.16
IUPAC Name2-iodo-1-methyl-5-(6-methyldodecan-6-yl)pyrrole
SMILESCCCCCCC(C)(CCCCC)c1ccc(I)n1C
InChIInChI=1S/C18H32IN/c1-5-7-9-11-15-18(3,14-10-8-6-2)16-12-13-17(19)20(16)4/h12-13H,5-11,14-15H2,1-4H3
InChIKeyYZYQUHCMLVXVPD-UHFFFAOYSA-N
XLogP6.44
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.37
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-methyl-2-(6-methyldodecan-6-yl)pyrrole
CID 146377588
1,3,5-trimethyl-2-(6-methyldodecan-6-yl)pyrrole
CID 146376804
3,4-difluoro-1-methyl-2-(6-methyldodecan-6-yl)pyrrole
CID 146377449
3-iodo-1,5-dimethyl-4-(6-methyldodecan-6-yl)pyrazole
CID 146378442
2-(6-methyltridecan-6-yl)thiophene
CID 139342178
3-ethenyl-1-methyl-5-(6-methyltridecan-6-yl)pyrazole
CID 167094263
1-methyl-5-(7-methyltetradecan-7-yl)-1,2,4-triazole
CID 170409875
3-iodo-5-(6-methyldodecan-6-yl)-1H-pyrazole
CID 146377917
3-chloro-4-methyl-5-(6-methyldodecan-6-yl)-1,2,4-triazole
CID 146377759
4-(5-methylundecan-5-yl)pyridine
CID 146178387
2-chloro-1-methyl-4-(6-methyldodecan-6-yl)pyrrole
CID 146378002
3-bromo-4-iodo-2-(6-methyldodecan-6-yl)thiophene
CID 146379342

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-methyl-5-(6-methyldodecan-6-yl)pyrrole?
The IUPAC name of 2-iodo-1-methyl-5-(6-methyldodecan-6-yl)pyrrole (CID 146377615) is 2-iodo-1-methyl-5-(6-methyldodecan-6-yl)pyrrole.
What is the SMILES notation for 2-iodo-1-methyl-5-(6-methyldodecan-6-yl)pyrrole?
The canonical SMILES for 2-iodo-1-methyl-5-(6-methyldodecan-6-yl)pyrrole is CCCCCCC(C)(CCCCC)c1ccc(I)n1C.
What is the InChIKey of 2-iodo-1-methyl-5-(6-methyldodecan-6-yl)pyrrole?
The InChIKey is YZYQUHCMLVXVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32IN/c1-5-7-9-11-15-18(3,14-10-8-6-2)16-12-13-17(19)20(16)4/h12-13H,5-11,14-15H2,1-4H3.
What are the key properties of 2-iodo-1-methyl-5-(6-methyldodecan-6-yl)pyrrole?
2-iodo-1-methyl-5-(6-methyldodecan-6-yl)pyrrole has a molecular weight of 389.37 g/mol, XLogP of 6.44, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-methyl-5-(6-methyldodecan-6-yl)pyrrole is sourced from PubChem (CID 146377615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).