1-[4-(2-ethylcyclopropyl)-3,4-dimethyl-1-(2-methylcyclopropen-1-yl)pentan-2-yl]-4-methyl-3,4-dihydro-2H-pyrrol-1-ium

C21H36N+ — CID 170009623

IUPAC1-[4-(2-ethylcyclopropyl)-3,4-dimethyl-1-(2-methylcyclopropen-1-yl)pentan-2-yl]-4-methyl-3,4-dihydro-2H-pyrrol-1-ium
SMILESCCC1CC1C(C)(C)C(C)C(CC1=C(C)C1)[N+]1=CC(C)CC1
InChIInChI=1S/C21H36N/c1-7-17-11-19(17)21(5,6)16(4)20(12-18-10-15(18)3)22-9-8-14(2)13-22/h13-14,16-17,19-20H,7-12H2,1-6H3/q+1
InChIKeyWPXQXUDOMDJHTN-UHFFFAOYSA-N
MW302.53 g/mol
LogP5.30
Rot. Bonds7

About 1-[4-(2-ethylcyclopropyl)-3,4-dimethyl-1-(2-methylcyclopropen-1-yl)pentan-2-yl]-4-methyl-3,4-dihydro-2H-pyrrol-1-ium

1-[4-(2-ethylcyclopropyl)-3,4-dimethyl-1-(2-methylcyclopropen-1-yl)pentan-2-yl]-4-methyl-3,4-dihydro-2H-pyrrol-1-ium (PubChem CID 170009623) has the molecular formula C21H36N+ and a molecular weight of 302.53 g/mol. Its IUPAC name is 1-[4-(2-ethylcyclopropyl)-3,4-dimethyl-1-(2-methylcyclopropen-1-yl)pentan-2-yl]-4-methyl-3,4-dihydro-2H-pyrrol-1-ium.

Molecular Properties

Compound Name1-[4-(2-ethylcyclopropyl)-3,4-dimethyl-1-(2-methylcyclopropen-1-yl)pentan-2-yl]-4-methyl-3,4-dihydro-2H-pyrrol-1-ium
PubChem CID170009623
Molecular FormulaC21H36N+
Molecular Weight302.53 g/mol
Exact Mass302.28
IUPAC Name1-[4-(2-ethylcyclopropyl)-3,4-dimethyl-1-(2-methylcyclopropen-1-yl)pentan-2-yl]-4-methyl-3,4-dihydro-2H-pyrrol-1-ium
SMILESCCC1CC1C(C)(C)C(C)C(CC1=C(C)C1)[N+]1=CC(C)CC1
InChIInChI=1S/C21H36N/c1-7-17-11-19(17)21(5,6)16(4)20(12-18-10-15(18)3)22-9-8-14(2)13-22/h13-14,16-17,19-20H,7-12H2,1-6H3/q+1
InChIKeyWPXQXUDOMDJHTN-UHFFFAOYSA-N
XLogP5.30
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.53
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-ethylcyclopropyl)-3,4-dimethyl-1-(2-methylcyclopropen-1-yl)pentan-2-yl]-4-methyl-3,4-dihydro-2H-pyrrol-1-ium?
The IUPAC name of 1-[4-(2-ethylcyclopropyl)-3,4-dimethyl-1-(2-methylcyclopropen-1-yl)pentan-2-yl]-4-methyl-3,4-dihydro-2H-pyrrol-1-ium (CID 170009623) is 1-[4-(2-ethylcyclopropyl)-3,4-dimethyl-1-(2-methylcyclopropen-1-yl)pentan-2-yl]-4-methyl-3,4-dihydro-2H-pyrrol-1-ium.
What is the SMILES notation for 1-[4-(2-ethylcyclopropyl)-3,4-dimethyl-1-(2-methylcyclopropen-1-yl)pentan-2-yl]-4-methyl-3,4-dihydro-2H-pyrrol-1-ium?
The canonical SMILES for 1-[4-(2-ethylcyclopropyl)-3,4-dimethyl-1-(2-methylcyclopropen-1-yl)pentan-2-yl]-4-methyl-3,4-dihydro-2H-pyrrol-1-ium is CCC1CC1C(C)(C)C(C)C(CC1=C(C)C1)[N+]1=CC(C)CC1.
What is the InChIKey of 1-[4-(2-ethylcyclopropyl)-3,4-dimethyl-1-(2-methylcyclopropen-1-yl)pentan-2-yl]-4-methyl-3,4-dihydro-2H-pyrrol-1-ium?
The InChIKey is WPXQXUDOMDJHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N/c1-7-17-11-19(17)21(5,6)16(4)20(12-18-10-15(18)3)22-9-8-14(2)13-22/h13-14,16-17,19-20H,7-12H2,1-6H3/q+1.
What are the key properties of 1-[4-(2-ethylcyclopropyl)-3,4-dimethyl-1-(2-methylcyclopropen-1-yl)pentan-2-yl]-4-methyl-3,4-dihydro-2H-pyrrol-1-ium?
1-[4-(2-ethylcyclopropyl)-3,4-dimethyl-1-(2-methylcyclopropen-1-yl)pentan-2-yl]-4-methyl-3,4-dihydro-2H-pyrrol-1-ium has a molecular weight of 302.53 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-ethylcyclopropyl)-3,4-dimethyl-1-(2-methylcyclopropen-1-yl)pentan-2-yl]-4-methyl-3,4-dihydro-2H-pyrrol-1-ium is sourced from PubChem (CID 170009623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).