2-methyl-1-[4-(2-methyl-3-prop-2-enyl-3H-pyrrol-1-ium-1-yl)butyl]-3-prop-2-enyl-3H-pyrrol-1-ium

C20H30N2+2 — CID 171628658

IUPAC2-methyl-1-[4-(2-methyl-3-prop-2-enyl-3H-pyrrol-1-ium-1-yl)butyl]-3-prop-2-enyl-3H-pyrrol-1-ium
SMILESC=CCC1C=C[N+](CCCC[N+]2=C(C)C(CC=C)C=C2)=C1C
InChIInChI=1S/C20H30N2/c1-5-9-19-11-15-21(17(19)3)13-7-8-14-22-16-12-20(10-6-2)18(22)4/h5-6,11-12,15-16,19-20H,1-2,7-10,13-14H2,3-4H3/q+2
InChIKeyYSVZMHKHEQPPSQ-UHFFFAOYSA-N
MW298.47 g/mol
LogP4.15
Rot. Bonds9

About 2-methyl-1-[4-(2-methyl-3-prop-2-enyl-3H-pyrrol-1-ium-1-yl)butyl]-3-prop-2-enyl-3H-pyrrol-1-ium

2-methyl-1-[4-(2-methyl-3-prop-2-enyl-3H-pyrrol-1-ium-1-yl)butyl]-3-prop-2-enyl-3H-pyrrol-1-ium (PubChem CID 171628658) has the molecular formula C20H30N2+2 and a molecular weight of 298.47 g/mol. Its IUPAC name is 2-methyl-1-[4-(2-methyl-3-prop-2-enyl-3H-pyrrol-1-ium-1-yl)butyl]-3-prop-2-enyl-3H-pyrrol-1-ium.

Molecular Properties

Compound Name2-methyl-1-[4-(2-methyl-3-prop-2-enyl-3H-pyrrol-1-ium-1-yl)butyl]-3-prop-2-enyl-3H-pyrrol-1-ium
PubChem CID171628658
Molecular FormulaC20H30N2+2
Molecular Weight298.47 g/mol
Exact Mass298.24
IUPAC Name2-methyl-1-[4-(2-methyl-3-prop-2-enyl-3H-pyrrol-1-ium-1-yl)butyl]-3-prop-2-enyl-3H-pyrrol-1-ium
SMILESC=CCC1C=C[N+](CCCC[N+]2=C(C)C(CC=C)C=C2)=C1C
InChIInChI=1S/C20H30N2/c1-5-9-19-11-15-21(17(19)3)13-7-8-14-22-16-12-20(10-6-2)18(22)4/h5-6,11-12,15-16,19-20H,1-2,7-10,13-14H2,3-4H3/q+2
InChIKeyYSVZMHKHEQPPSQ-UHFFFAOYSA-N
XLogP4.15
TPSA6.02 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-methyl-1-[4-(2-methyl-3-prop-2-enyl-3H-pyrrol-1-ium-1-yl)butyl]-3-prop-2-enyl-3H-pyrrol-1-ium?
The IUPAC name of 2-methyl-1-[4-(2-methyl-3-prop-2-enyl-3H-pyrrol-1-ium-1-yl)butyl]-3-prop-2-enyl-3H-pyrrol-1-ium (CID 171628658) is 2-methyl-1-[4-(2-methyl-3-prop-2-enyl-3H-pyrrol-1-ium-1-yl)butyl]-3-prop-2-enyl-3H-pyrrol-1-ium.
What is the SMILES notation for 2-methyl-1-[4-(2-methyl-3-prop-2-enyl-3H-pyrrol-1-ium-1-yl)butyl]-3-prop-2-enyl-3H-pyrrol-1-ium?
The canonical SMILES for 2-methyl-1-[4-(2-methyl-3-prop-2-enyl-3H-pyrrol-1-ium-1-yl)butyl]-3-prop-2-enyl-3H-pyrrol-1-ium is C=CCC1C=C[N+](CCCC[N+]2=C(C)C(CC=C)C=C2)=C1C.
What is the InChIKey of 2-methyl-1-[4-(2-methyl-3-prop-2-enyl-3H-pyrrol-1-ium-1-yl)butyl]-3-prop-2-enyl-3H-pyrrol-1-ium?
The InChIKey is YSVZMHKHEQPPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2/c1-5-9-19-11-15-21(17(19)3)13-7-8-14-22-16-12-20(10-6-2)18(22)4/h5-6,11-12,15-16,19-20H,1-2,7-10,13-14H2,3-4H3/q+2.
What are the key properties of 2-methyl-1-[4-(2-methyl-3-prop-2-enyl-3H-pyrrol-1-ium-1-yl)butyl]-3-prop-2-enyl-3H-pyrrol-1-ium?
2-methyl-1-[4-(2-methyl-3-prop-2-enyl-3H-pyrrol-1-ium-1-yl)butyl]-3-prop-2-enyl-3H-pyrrol-1-ium has a molecular weight of 298.47 g/mol, XLogP of 4.15, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(2-methyl-3-prop-2-enyl-3H-pyrrol-1-ium-1-yl)butyl]-3-prop-2-enyl-3H-pyrrol-1-ium is sourced from PubChem (CID 171628658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).