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

C55H91N6+ — CID 158884853

IUPACmethane;1-(3-methylbutyl)-2H-pyrrol-1-ium;1-methyl-4-(2-methylpropyl)imidazole;bis(2-methylpropylbenzene);5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine
SMILESC.C.CC(C)CC[N+]1=CC=CC1.CC(C)Cc1ccccc1.CC(C)Cc1ccccc1.CC(C)Cc1ccccn1.CC(C)Cc1cn(C)cn1.CC(C)Cc1cnc[nH]1
InChIInChI=1S/2C10H14.C9H16N.C9H13N.C8H14N2.C7H12N2.2CH4/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;3-4,6,9H,5,7-8H2,1-2H3;3-6,8H,7H2,1-2H3;5-7H,4H2,1-3H3;4-6H,3H2,1-2H3,(H,8,9);2*1H4/q;;+1;;;;;
InChIKeyNBZMKHFRMIZWAJ-UHFFFAOYSA-N
MW836.38 g/mol
LogP14.23
Rot. Bonds13

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

methane;1-(3-methylbutyl)-2H-pyrrol-1-ium;1-methyl-4-(2-methylpropyl)imidazole;bis(2-methylpropylbenzene);5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine (PubChem CID 158884853) has the molecular formula C55H91N6+ and a molecular weight of 836.38 g/mol. Its IUPAC name is methane;1-(3-methylbutyl)-2H-pyrrol-1-ium;1-methyl-4-(2-methylpropyl)imidazole;bis(2-methylpropylbenzene);5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine.

Molecular Properties

Compound Namemethane;1-(3-methylbutyl)-2H-pyrrol-1-ium;1-methyl-4-(2-methylpropyl)imidazole;bis(2-methylpropylbenzene);5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine
PubChem CID158884853
Molecular FormulaC55H91N6+
Molecular Weight836.38 g/mol
Exact Mass835.73
IUPAC Namemethane;1-(3-methylbutyl)-2H-pyrrol-1-ium;1-methyl-4-(2-methylpropyl)imidazole;bis(2-methylpropylbenzene);5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine
SMILESC.C.CC(C)CC[N+]1=CC=CC1.CC(C)Cc1ccccc1.CC(C)Cc1ccccc1.CC(C)Cc1ccccn1.CC(C)Cc1cn(C)cn1.CC(C)Cc1cnc[nH]1
InChIInChI=1S/2C10H14.C9H16N.C9H13N.C8H14N2.C7H12N2.2CH4/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;3-4,6,9H,5,7-8H2,1-2H3;3-6,8H,7H2,1-2H3;5-7H,4H2,1-3H3;4-6H,3H2,1-2H3,(H,8,9);2*1H4/q;;+1;;;;;
InChIKeyNBZMKHFRMIZWAJ-UHFFFAOYSA-N
XLogP14.23
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.38
LogP ≤ 514.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methane;1-(3-methylbutyl)-2H-pyrrol-1-ium;1-methyl-4-(2-methylpropyl)imidazole;bis(2-methylpropylbenzene);5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine?
The IUPAC name of methane;1-(3-methylbutyl)-2H-pyrrol-1-ium;1-methyl-4-(2-methylpropyl)imidazole;bis(2-methylpropylbenzene);5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine (CID 158884853) is methane;1-(3-methylbutyl)-2H-pyrrol-1-ium;1-methyl-4-(2-methylpropyl)imidazole;bis(2-methylpropylbenzene);5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine.
What is the SMILES notation for methane;1-(3-methylbutyl)-2H-pyrrol-1-ium;1-methyl-4-(2-methylpropyl)imidazole;bis(2-methylpropylbenzene);5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine?
The canonical SMILES for methane;1-(3-methylbutyl)-2H-pyrrol-1-ium;1-methyl-4-(2-methylpropyl)imidazole;bis(2-methylpropylbenzene);5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine is C.C.CC(C)CC[N+]1=CC=CC1.CC(C)Cc1ccccc1.CC(C)Cc1ccccc1.CC(C)Cc1ccccn1.CC(C)Cc1cn(C)cn1.CC(C)Cc1cnc[nH]1.
What is the InChIKey of methane;1-(3-methylbutyl)-2H-pyrrol-1-ium;1-methyl-4-(2-methylpropyl)imidazole;bis(2-methylpropylbenzene);5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine?
The InChIKey is NBZMKHFRMIZWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H14.C9H16N.C9H13N.C8H14N2.C7H12N2.2CH4/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;3-4,6,9H,5,7-8H2,1-2H3;3-6,8H,7H2,1-2H3;5-7H,4H2,1-3H3;4-6H,3H2,1-2H3,(H,8,9);2*1H4/q;;+1;;;;;.
What are the key properties of methane;1-(3-methylbutyl)-2H-pyrrol-1-ium;1-methyl-4-(2-methylpropyl)imidazole;bis(2-methylpropylbenzene);5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine?
methane;1-(3-methylbutyl)-2H-pyrrol-1-ium;1-methyl-4-(2-methylpropyl)imidazole;bis(2-methylpropylbenzene);5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine has a molecular weight of 836.38 g/mol, XLogP of 14.23, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-(3-methylbutyl)-2H-pyrrol-1-ium;1-methyl-4-(2-methylpropyl)imidazole;bis(2-methylpropylbenzene);5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine is sourced from PubChem (CID 158884853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).