1-(3-methylbutyl)pyrrole;1-methyl-4-(2-methylpropyl)imidazole;bis(2-methylpropylbenzene);5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine

C53H82N6 — CID 159601424

IUPAC1-(3-methylbutyl)pyrrole;1-methyl-4-(2-methylpropyl)imidazole;bis(2-methylpropylbenzene);5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine
SMILESCC(C)CCn1cccc1.CC(C)Cc1ccccc1.CC(C)Cc1ccccc1.CC(C)Cc1ccccn1.CC(C)Cc1cn(C)cn1.CC(C)Cc1cnc[nH]1
InChIInChI=1S/2C10H14.C9H15N.C9H13N.C8H14N2.C7H12N2/c2*1-9(2)8-10-6-4-3-5-7-10;1-9(2)5-8-10-6-3-4-7-10;1-8(2)7-9-5-3-4-6-10-9;1-7(2)4-8-5-10(3)6-9-8;1-6(2)3-7-4-8-5-9-7/h2*3-7,9H,8H2,1-2H3;3-4,6-7,9H,5,8H2,1-2H3;3-6,8H,7H2,1-2H3;5-7H,4H2,1-3H3;4-6H,3H2,1-2H3,(H,8,9)
InChIKeyMLNLCKUXCSXSNY-UHFFFAOYSA-N
MW803.28 g/mol
LogP13.81
Rot. Bonds13

About 1-(3-methylbutyl)pyrrole;1-methyl-4-(2-methylpropyl)imidazole;bis(2-methylpropylbenzene);5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine

1-(3-methylbutyl)pyrrole;1-methyl-4-(2-methylpropyl)imidazole;bis(2-methylpropylbenzene);5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine (PubChem CID 159601424) has the molecular formula C53H82N6 and a molecular weight of 803.28 g/mol. Its IUPAC name is 1-(3-methylbutyl)pyrrole;1-methyl-4-(2-methylpropyl)imidazole;bis(2-methylpropylbenzene);5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine.

Molecular Properties

Compound Name1-(3-methylbutyl)pyrrole;1-methyl-4-(2-methylpropyl)imidazole;bis(2-methylpropylbenzene);5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine
PubChem CID159601424
Molecular FormulaC53H82N6
Molecular Weight803.28 g/mol
Exact Mass802.66
IUPAC Name1-(3-methylbutyl)pyrrole;1-methyl-4-(2-methylpropyl)imidazole;bis(2-methylpropylbenzene);5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine
SMILESCC(C)CCn1cccc1.CC(C)Cc1ccccc1.CC(C)Cc1ccccc1.CC(C)Cc1ccccn1.CC(C)Cc1cn(C)cn1.CC(C)Cc1cnc[nH]1
InChIInChI=1S/2C10H14.C9H15N.C9H13N.C8H14N2.C7H12N2/c2*1-9(2)8-10-6-4-3-5-7-10;1-9(2)5-8-10-6-3-4-7-10;1-8(2)7-9-5-3-4-6-10-9;1-7(2)4-8-5-10(3)6-9-8;1-6(2)3-7-4-8-5-9-7/h2*3-7,9H,8H2,1-2H3;3-4,6-7,9H,5,8H2,1-2H3;3-6,8H,7H2,1-2H3;5-7H,4H2,1-3H3;4-6H,3H2,1-2H3,(H,8,9)
InChIKeyMLNLCKUXCSXSNY-UHFFFAOYSA-N
XLogP13.81
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.28
LogP ≤ 513.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)pyrrole;1-methyl-4-(2-methylpropyl)imidazole;bis(2-methylpropylbenzene);5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine?
The IUPAC name of 1-(3-methylbutyl)pyrrole;1-methyl-4-(2-methylpropyl)imidazole;bis(2-methylpropylbenzene);5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine (CID 159601424) is 1-(3-methylbutyl)pyrrole;1-methyl-4-(2-methylpropyl)imidazole;bis(2-methylpropylbenzene);5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine.
What is the SMILES notation for 1-(3-methylbutyl)pyrrole;1-methyl-4-(2-methylpropyl)imidazole;bis(2-methylpropylbenzene);5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine?
The canonical SMILES for 1-(3-methylbutyl)pyrrole;1-methyl-4-(2-methylpropyl)imidazole;bis(2-methylpropylbenzene);5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine is CC(C)CCn1cccc1.CC(C)Cc1ccccc1.CC(C)Cc1ccccc1.CC(C)Cc1ccccn1.CC(C)Cc1cn(C)cn1.CC(C)Cc1cnc[nH]1.
What is the InChIKey of 1-(3-methylbutyl)pyrrole;1-methyl-4-(2-methylpropyl)imidazole;bis(2-methylpropylbenzene);5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine?
The InChIKey is MLNLCKUXCSXSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H14.C9H15N.C9H13N.C8H14N2.C7H12N2/c2*1-9(2)8-10-6-4-3-5-7-10;1-9(2)5-8-10-6-3-4-7-10;1-8(2)7-9-5-3-4-6-10-9;1-7(2)4-8-5-10(3)6-9-8;1-6(2)3-7-4-8-5-9-7/h2*3-7,9H,8H2,1-2H3;3-4,6-7,9H,5,8H2,1-2H3;3-6,8H,7H2,1-2H3;5-7H,4H2,1-3H3;4-6H,3H2,1-2H3,(H,8,9).
What are the key properties of 1-(3-methylbutyl)pyrrole;1-methyl-4-(2-methylpropyl)imidazole;bis(2-methylpropylbenzene);5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine?
1-(3-methylbutyl)pyrrole;1-methyl-4-(2-methylpropyl)imidazole;bis(2-methylpropylbenzene);5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine has a molecular weight of 803.28 g/mol, XLogP of 13.81, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)pyrrole;1-methyl-4-(2-methylpropyl)imidazole;bis(2-methylpropylbenzene);5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine is sourced from PubChem (CID 159601424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).