2-methyl-1-[2-[2-(2-methyl-3-prop-2-enyl-3H-pyrrol-1-ium-1-yl)ethoxy]ethyl]-3-prop-2-enyl-3H-pyrrol-1-ium

C20H30N2O+2 — CID 171628697

IUPAC2-methyl-1-[2-[2-(2-methyl-3-prop-2-enyl-3H-pyrrol-1-ium-1-yl)ethoxy]ethyl]-3-prop-2-enyl-3H-pyrrol-1-ium
SMILESC=CCC1C=C[N+](CCOCC[N+]2=C(C)C(CC=C)C=C2)=C1C
InChIInChI=1S/C20H30N2O/c1-5-7-19-9-11-21(17(19)3)13-15-23-16-14-22-12-10-20(8-6-2)18(22)4/h5-6,9-12,19-20H,1-2,7-8,13-16H2,3-4H3/q+2
InChIKeyNCCVOUHMHZEDJN-UHFFFAOYSA-N
MW314.47 g/mol
LogP3.39
Rot. Bonds10

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

2-methyl-1-[2-[2-(2-methyl-3-prop-2-enyl-3H-pyrrol-1-ium-1-yl)ethoxy]ethyl]-3-prop-2-enyl-3H-pyrrol-1-ium (PubChem CID 171628697) has the molecular formula C20H30N2O+2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 2-methyl-1-[2-[2-(2-methyl-3-prop-2-enyl-3H-pyrrol-1-ium-1-yl)ethoxy]ethyl]-3-prop-2-enyl-3H-pyrrol-1-ium.

Molecular Properties

Compound Name2-methyl-1-[2-[2-(2-methyl-3-prop-2-enyl-3H-pyrrol-1-ium-1-yl)ethoxy]ethyl]-3-prop-2-enyl-3H-pyrrol-1-ium
PubChem CID171628697
Molecular FormulaC20H30N2O+2
Molecular Weight314.47 g/mol
Exact Mass314.23
IUPAC Name2-methyl-1-[2-[2-(2-methyl-3-prop-2-enyl-3H-pyrrol-1-ium-1-yl)ethoxy]ethyl]-3-prop-2-enyl-3H-pyrrol-1-ium
SMILESC=CCC1C=C[N+](CCOCC[N+]2=C(C)C(CC=C)C=C2)=C1C
InChIInChI=1S/C20H30N2O/c1-5-7-19-9-11-21(17(19)3)13-15-23-16-14-22-12-10-20(8-6-2)18(22)4/h5-6,9-12,19-20H,1-2,7-8,13-16H2,3-4H3/q+2
InChIKeyNCCVOUHMHZEDJN-UHFFFAOYSA-N
XLogP3.39
TPSA15.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Related Compounds

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
3-prop-2-enyl-3H-azepin-2-amine
CID 141023882
1-[2-[2-[2-[2-(3,4-dimethylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-3,4-dimethylpyridin-1-ium
CID 24742172
1-[2-[2-[2-[2-(3,5-dimethylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-3,5-dimethylpyridin-1-ium
CID 24742174
5-methylidene-6-prop-2-enylcyclohexa-1,3-diene;2H-triazole
CID 174823510
5-hydroxy-6-methyl-3-prop-2-enyl-3H-pyridin-4-one
CID 67830666
6-methyl-5-methylidene-2-prop-2-enyl-2H-pyran
CID 123155935
1-(2-ethoxyethyl)-5-methyl-3-prop-2-enylbenzimidazol-1-ium
CID 101115885
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ene
CID 58112303
5-ethylidene-6-prop-2-enylcyclohexa-1,3-diene;sulfuric acid
CID 175271309
(5R)-5-ethenyl-1,2-dimethylcyclopenta-1,3-diene
CID 163738660
4-(dichloromethylidene)-1-methyl-5-prop-2-enylcyclopentene
CID 56622158

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-[2-(2-methyl-3-prop-2-enyl-3H-pyrrol-1-ium-1-yl)ethoxy]ethyl]-3-prop-2-enyl-3H-pyrrol-1-ium?
The IUPAC name of 2-methyl-1-[2-[2-(2-methyl-3-prop-2-enyl-3H-pyrrol-1-ium-1-yl)ethoxy]ethyl]-3-prop-2-enyl-3H-pyrrol-1-ium (CID 171628697) is 2-methyl-1-[2-[2-(2-methyl-3-prop-2-enyl-3H-pyrrol-1-ium-1-yl)ethoxy]ethyl]-3-prop-2-enyl-3H-pyrrol-1-ium.
What is the SMILES notation for 2-methyl-1-[2-[2-(2-methyl-3-prop-2-enyl-3H-pyrrol-1-ium-1-yl)ethoxy]ethyl]-3-prop-2-enyl-3H-pyrrol-1-ium?
The canonical SMILES for 2-methyl-1-[2-[2-(2-methyl-3-prop-2-enyl-3H-pyrrol-1-ium-1-yl)ethoxy]ethyl]-3-prop-2-enyl-3H-pyrrol-1-ium is C=CCC1C=C[N+](CCOCC[N+]2=C(C)C(CC=C)C=C2)=C1C.
What is the InChIKey of 2-methyl-1-[2-[2-(2-methyl-3-prop-2-enyl-3H-pyrrol-1-ium-1-yl)ethoxy]ethyl]-3-prop-2-enyl-3H-pyrrol-1-ium?
The InChIKey is NCCVOUHMHZEDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O/c1-5-7-19-9-11-21(17(19)3)13-15-23-16-14-22-12-10-20(8-6-2)18(22)4/h5-6,9-12,19-20H,1-2,7-8,13-16H2,3-4H3/q+2.
What are the key properties of 2-methyl-1-[2-[2-(2-methyl-3-prop-2-enyl-3H-pyrrol-1-ium-1-yl)ethoxy]ethyl]-3-prop-2-enyl-3H-pyrrol-1-ium?
2-methyl-1-[2-[2-(2-methyl-3-prop-2-enyl-3H-pyrrol-1-ium-1-yl)ethoxy]ethyl]-3-prop-2-enyl-3H-pyrrol-1-ium has a molecular weight of 314.47 g/mol, XLogP of 3.39, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-[2-(2-methyl-3-prop-2-enyl-3H-pyrrol-1-ium-1-yl)ethoxy]ethyl]-3-prop-2-enyl-3H-pyrrol-1-ium is sourced from PubChem (CID 171628697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).