1-(3-methylbutyl)pyrrole;2-methylpropylbenzene;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine

C44H67N5 — CID 158111642

IUPAC1-(3-methylbutyl)pyrrole;2-methylpropylbenzene;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine
SMILESCC(C)CCn1cccc1.CC(C)Cc1ccccc1.CC(C)Cc1ccccn1.CC(C)Cc1cccnc1.CC(C)Cc1cnc[nH]1
InChIInChI=1S/C10H14.C9H15N.2C9H13N.C7H12N2/c1-9(2)8-10-6-4-3-5-7-10;1-9(2)5-8-10-6-3-4-7-10;1-8(2)6-9-4-3-5-10-7-9;1-8(2)7-9-5-3-4-6-10-9;1-6(2)3-7-4-8-5-9-7/h3-7,9H,8H2,1-2H3;3-4,6-7,9H,5,8H2,1-2H3;3-5,7-8H,6H2,1-2H3;3-6,8H,7H2,1-2H3;4-6H,3H2,1-2H3,(H,8,9)
InChIKeyFQMWQLZMCNHVMD-UHFFFAOYSA-N
MW666.06 g/mol
LogP11.59
Rot. Bonds11

About 1-(3-methylbutyl)pyrrole;2-methylpropylbenzene;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine

1-(3-methylbutyl)pyrrole;2-methylpropylbenzene;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine (PubChem CID 158111642) has the molecular formula C44H67N5 and a molecular weight of 666.06 g/mol. Its IUPAC name is 1-(3-methylbutyl)pyrrole;2-methylpropylbenzene;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine.

Molecular Properties

Compound Name1-(3-methylbutyl)pyrrole;2-methylpropylbenzene;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine
PubChem CID158111642
Molecular FormulaC44H67N5
Molecular Weight666.06 g/mol
Exact Mass665.54
IUPAC Name1-(3-methylbutyl)pyrrole;2-methylpropylbenzene;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine
SMILESCC(C)CCn1cccc1.CC(C)Cc1ccccc1.CC(C)Cc1ccccn1.CC(C)Cc1cccnc1.CC(C)Cc1cnc[nH]1
InChIInChI=1S/C10H14.C9H15N.2C9H13N.C7H12N2/c1-9(2)8-10-6-4-3-5-7-10;1-9(2)5-8-10-6-3-4-7-10;1-8(2)6-9-4-3-5-10-7-9;1-8(2)7-9-5-3-4-6-10-9;1-6(2)3-7-4-8-5-9-7/h3-7,9H,8H2,1-2H3;3-4,6-7,9H,5,8H2,1-2H3;3-5,7-8H,6H2,1-2H3;3-6,8H,7H2,1-2H3;4-6H,3H2,1-2H3,(H,8,9)
InChIKeyFQMWQLZMCNHVMD-UHFFFAOYSA-N
XLogP11.59
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.06
LogP ≤ 511.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)pyrrole;2-methylpropylbenzene;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine?
The IUPAC name of 1-(3-methylbutyl)pyrrole;2-methylpropylbenzene;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine (CID 158111642) is 1-(3-methylbutyl)pyrrole;2-methylpropylbenzene;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine.
What is the SMILES notation for 1-(3-methylbutyl)pyrrole;2-methylpropylbenzene;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine?
The canonical SMILES for 1-(3-methylbutyl)pyrrole;2-methylpropylbenzene;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine is CC(C)CCn1cccc1.CC(C)Cc1ccccc1.CC(C)Cc1ccccn1.CC(C)Cc1cccnc1.CC(C)Cc1cnc[nH]1.
What is the InChIKey of 1-(3-methylbutyl)pyrrole;2-methylpropylbenzene;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine?
The InChIKey is FQMWQLZMCNHVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C9H15N.2C9H13N.C7H12N2/c1-9(2)8-10-6-4-3-5-7-10;1-9(2)5-8-10-6-3-4-7-10;1-8(2)6-9-4-3-5-10-7-9;1-8(2)7-9-5-3-4-6-10-9;1-6(2)3-7-4-8-5-9-7/h3-7,9H,8H2,1-2H3;3-4,6-7,9H,5,8H2,1-2H3;3-5,7-8H,6H2,1-2H3;3-6,8H,7H2,1-2H3;4-6H,3H2,1-2H3,(H,8,9).
What are the key properties of 1-(3-methylbutyl)pyrrole;2-methylpropylbenzene;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine?
1-(3-methylbutyl)pyrrole;2-methylpropylbenzene;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine has a molecular weight of 666.06 g/mol, XLogP of 11.59, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)pyrrole;2-methylpropylbenzene;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine is sourced from PubChem (CID 158111642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).