1,2,2,4-tetramethyl-4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]-3H-pyrrol-1-ium

C18H24N+ — CID 162436233

IUPAC1,2,2,4-tetramethyl-4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]-3H-pyrrol-1-ium
SMILESC=C/C(=c1/ccccc1=C)C1(C)C=[N+](C)C(C)(C)C1
InChIInChI=1S/C18H24N/c1-7-16(15-11-9-8-10-14(15)2)18(5)12-17(3,4)19(6)13-18/h7-11,13H,1-2,12H2,3-6H3/q+1/b16-15+
InChIKeyFEVJOXPTMMQTEA-FOCLMDBBSA-N
MW254.40 g/mol
LogP2.34
Rot. Bonds2

About 1,2,2,4-tetramethyl-4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]-3H-pyrrol-1-ium

1,2,2,4-tetramethyl-4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]-3H-pyrrol-1-ium (PubChem CID 162436233) has the molecular formula C18H24N+ and a molecular weight of 254.40 g/mol. Its IUPAC name is 1,2,2,4-tetramethyl-4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]-3H-pyrrol-1-ium.

Molecular Properties

Compound Name1,2,2,4-tetramethyl-4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]-3H-pyrrol-1-ium
PubChem CID162436233
Molecular FormulaC18H24N+
Molecular Weight254.40 g/mol
Exact Mass254.19
IUPAC Name1,2,2,4-tetramethyl-4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]-3H-pyrrol-1-ium
SMILESC=C/C(=c1/ccccc1=C)C1(C)C=[N+](C)C(C)(C)C1
InChIInChI=1S/C18H24N/c1-7-16(15-11-9-8-10-14(15)2)18(5)12-17(3,4)19(6)13-18/h7-11,13H,1-2,12H2,3-6H3/q+1/b16-15+
InChIKeyFEVJOXPTMMQTEA-FOCLMDBBSA-N
XLogP2.34
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.34
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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Related Compounds

4-ethenyl-6-ethyl-1-ethylidene-5,5-dimethyl-6-prop-1-en-2-yl-2H-pyridin-1-ium
CID 123655964
6-But-1-en-2-yl-1,2,2,3,3,4-hexamethyl-5-prop-1-enylpyridin-1-ium
CID 123681175
ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,2,4-tetramethyl-3H-pyrrol-1-ium
CID 162436202
2-methylpropane;1,2,2,4-tetramethyl-4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]-3H-pyrrol-1-ium
CID 162436232
4-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,2,4-tetramethyl-3H-pyrrol-1-ium
CID 162436203

Frequently Asked Questions

What is the IUPAC name of 1,2,2,4-tetramethyl-4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]-3H-pyrrol-1-ium?
The IUPAC name of 1,2,2,4-tetramethyl-4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]-3H-pyrrol-1-ium (CID 162436233) is 1,2,2,4-tetramethyl-4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]-3H-pyrrol-1-ium.
What is the SMILES notation for 1,2,2,4-tetramethyl-4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]-3H-pyrrol-1-ium?
The canonical SMILES for 1,2,2,4-tetramethyl-4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]-3H-pyrrol-1-ium is C=C/C(=c1/ccccc1=C)C1(C)C=[N+](C)C(C)(C)C1.
What is the InChIKey of 1,2,2,4-tetramethyl-4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]-3H-pyrrol-1-ium?
The InChIKey is FEVJOXPTMMQTEA-FOCLMDBBSA-N. The full InChI is InChI=1S/C18H24N/c1-7-16(15-11-9-8-10-14(15)2)18(5)12-17(3,4)19(6)13-18/h7-11,13H,1-2,12H2,3-6H3/q+1/b16-15+.
What are the key properties of 1,2,2,4-tetramethyl-4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]-3H-pyrrol-1-ium?
1,2,2,4-tetramethyl-4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]-3H-pyrrol-1-ium has a molecular weight of 254.40 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,4-tetramethyl-4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]-3H-pyrrol-1-ium is sourced from PubChem (CID 162436233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).