2-chloro-1-methyl-4-(6-methyldodecan-6-yl)pyrrole

C18H32ClN — CID 146378002

IUPAC2-chloro-1-methyl-4-(6-methyldodecan-6-yl)pyrrole
SMILESCCCCCCC(C)(CCCCC)c1cc(Cl)n(C)c1
InChIInChI=1S/C18H32ClN/c1-5-7-9-11-13-18(3,12-10-8-6-2)16-14-17(19)20(4)15-16/h14-15H,5-13H2,1-4H3
InChIKeyKDFBGMNVPJZVNO-UHFFFAOYSA-N
MW297.91 g/mol
LogP6.49
Rot. Bonds10

About 2-chloro-1-methyl-4-(6-methyldodecan-6-yl)pyrrole

2-chloro-1-methyl-4-(6-methyldodecan-6-yl)pyrrole (PubChem CID 146378002) has the molecular formula C18H32ClN and a molecular weight of 297.91 g/mol. Its IUPAC name is 2-chloro-1-methyl-4-(6-methyldodecan-6-yl)pyrrole.

Molecular Properties

Compound Name2-chloro-1-methyl-4-(6-methyldodecan-6-yl)pyrrole
PubChem CID146378002
Molecular FormulaC18H32ClN
Molecular Weight297.91 g/mol
Exact Mass297.22
IUPAC Name2-chloro-1-methyl-4-(6-methyldodecan-6-yl)pyrrole
SMILESCCCCCCC(C)(CCCCC)c1cc(Cl)n(C)c1
InChIInChI=1S/C18H32ClN/c1-5-7-9-11-13-18(3,12-10-8-6-2)16-14-17(19)20(4)15-16/h14-15H,5-13H2,1-4H3
InChIKeyKDFBGMNVPJZVNO-UHFFFAOYSA-N
XLogP6.49
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.91
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-methyl-2-(6-methyldodecan-6-yl)pyrrole
CID 146377588
3,4-difluoro-1-methyl-2-(6-methyldodecan-6-yl)pyrrole
CID 146377449
1,3,5-trimethyl-2-(6-methyldodecan-6-yl)pyrrole
CID 146376804
5-chloro-1-methyl-4-(6-methyldodecan-6-yl)triazole
CID 146377942
3-chloro-4-methyl-5-(6-methyldodecan-6-yl)-1,2,4-triazole
CID 146377759
4-(5-methylundecan-5-yl)pyridine
CID 146178387
2-methoxy-1-methyl-4-(6-methyldodecan-6-yl)imidazole
CID 146378115
2-iodo-1-methyl-5-(6-methyldodecan-6-yl)pyrrole
CID 146377615
9-bromo-9-methylhenicosane
CID 155906452
4-(3-methylnonan-3-yl)-1-propan-2-ylpyrazole
CID 167088129
4-(7-methyltridecan-7-yl)pyridazine
CID 146508245
5-chloro-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole
CID 146377981

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-methyl-4-(6-methyldodecan-6-yl)pyrrole?
The IUPAC name of 2-chloro-1-methyl-4-(6-methyldodecan-6-yl)pyrrole (CID 146378002) is 2-chloro-1-methyl-4-(6-methyldodecan-6-yl)pyrrole.
What is the SMILES notation for 2-chloro-1-methyl-4-(6-methyldodecan-6-yl)pyrrole?
The canonical SMILES for 2-chloro-1-methyl-4-(6-methyldodecan-6-yl)pyrrole is CCCCCCC(C)(CCCCC)c1cc(Cl)n(C)c1.
What is the InChIKey of 2-chloro-1-methyl-4-(6-methyldodecan-6-yl)pyrrole?
The InChIKey is KDFBGMNVPJZVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32ClN/c1-5-7-9-11-13-18(3,12-10-8-6-2)16-14-17(19)20(4)15-16/h14-15H,5-13H2,1-4H3.
What are the key properties of 2-chloro-1-methyl-4-(6-methyldodecan-6-yl)pyrrole?
2-chloro-1-methyl-4-(6-methyldodecan-6-yl)pyrrole has a molecular weight of 297.91 g/mol, XLogP of 6.49, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-methyl-4-(6-methyldodecan-6-yl)pyrrole is sourced from PubChem (CID 146378002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).