1-(2-methylpropyl)-3,4-bis[(Z)-prop-1-enyl]-2H-pyrrol-1-ium

C14H22N+ — CID 155179301

IUPAC1-(2-methylpropyl)-3,4-bis[(Z)-prop-1-enyl]-2H-pyrrol-1-ium
SMILESC/C=C\C1=C(/C=C\C)C[N+](CC(C)C)=C1
InChIInChI=1S/C14H22N/c1-5-7-13-10-15(9-12(3)4)11-14(13)8-6-2/h5-8,10,12H,9,11H2,1-4H3/q+1/b7-5-,8-6-
InChIKeyHUNIGYRTEHECPK-SFECMWDFSA-N
MW204.34 g/mol
LogP3.19
Rot. Bonds4

About 1-(2-methylpropyl)-3,4-bis[(Z)-prop-1-enyl]-2H-pyrrol-1-ium

1-(2-methylpropyl)-3,4-bis[(Z)-prop-1-enyl]-2H-pyrrol-1-ium (PubChem CID 155179301) has the molecular formula C14H22N+ and a molecular weight of 204.34 g/mol. Its IUPAC name is 1-(2-methylpropyl)-3,4-bis[(Z)-prop-1-enyl]-2H-pyrrol-1-ium.

Molecular Properties

Compound Name1-(2-methylpropyl)-3,4-bis[(Z)-prop-1-enyl]-2H-pyrrol-1-ium
PubChem CID155179301
Molecular FormulaC14H22N+
Molecular Weight204.34 g/mol
Exact Mass204.17
IUPAC Name1-(2-methylpropyl)-3,4-bis[(Z)-prop-1-enyl]-2H-pyrrol-1-ium
SMILESC/C=C\C1=C(/C=C\C)C[N+](CC(C)C)=C1
InChIInChI=1S/C14H22N/c1-5-7-13-10-15(9-12(3)4)11-14(13)8-6-2/h5-8,10,12H,9,11H2,1-4H3/q+1/b7-5-,8-6-
InChIKeyHUNIGYRTEHECPK-SFECMWDFSA-N
XLogP3.19
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1-(2-methylpropyl)-3,4-bis[(Z)-prop-1-enyl]-2H-pyrrol-1-ium?
The IUPAC name of 1-(2-methylpropyl)-3,4-bis[(Z)-prop-1-enyl]-2H-pyrrol-1-ium (CID 155179301) is 1-(2-methylpropyl)-3,4-bis[(Z)-prop-1-enyl]-2H-pyrrol-1-ium.
What is the SMILES notation for 1-(2-methylpropyl)-3,4-bis[(Z)-prop-1-enyl]-2H-pyrrol-1-ium?
The canonical SMILES for 1-(2-methylpropyl)-3,4-bis[(Z)-prop-1-enyl]-2H-pyrrol-1-ium is C/C=C\C1=C(/C=C\C)C[N+](CC(C)C)=C1.
What is the InChIKey of 1-(2-methylpropyl)-3,4-bis[(Z)-prop-1-enyl]-2H-pyrrol-1-ium?
The InChIKey is HUNIGYRTEHECPK-SFECMWDFSA-N. The full InChI is InChI=1S/C14H22N/c1-5-7-13-10-15(9-12(3)4)11-14(13)8-6-2/h5-8,10,12H,9,11H2,1-4H3/q+1/b7-5-,8-6-.
What are the key properties of 1-(2-methylpropyl)-3,4-bis[(Z)-prop-1-enyl]-2H-pyrrol-1-ium?
1-(2-methylpropyl)-3,4-bis[(Z)-prop-1-enyl]-2H-pyrrol-1-ium has a molecular weight of 204.34 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-3,4-bis[(Z)-prop-1-enyl]-2H-pyrrol-1-ium is sourced from PubChem (CID 155179301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).