ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,2,4-tetramethyl-3H-pyrrol-1-ium

C16H28N+ — CID 162436202

IUPACethane;4-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,2,4-tetramethyl-3H-pyrrol-1-ium
SMILESC=C/C=C(\C=C)C1(C)C=[N+](C)C(C)(C)C1.CC
InChIInChI=1S/C14H22N.C2H6/c1-7-9-12(8-2)14(5)10-13(3,4)15(6)11-14;1-2/h7-9,11H,1-2,10H2,3-6H3;1-2H3/q+1;/b12-9+;
InChIKeyWIMXKXOEQSSMGQ-NBYYMMLRSA-N
MW234.41 g/mol
LogP4.21
Rot. Bonds3

About ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,2,4-tetramethyl-3H-pyrrol-1-ium

ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,2,4-tetramethyl-3H-pyrrol-1-ium (PubChem CID 162436202) has the molecular formula C16H28N+ and a molecular weight of 234.41 g/mol. Its IUPAC name is ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,2,4-tetramethyl-3H-pyrrol-1-ium.

Molecular Properties

Compound Nameethane;4-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,2,4-tetramethyl-3H-pyrrol-1-ium
PubChem CID162436202
Molecular FormulaC16H28N+
Molecular Weight234.41 g/mol
Exact Mass234.22
IUPAC Nameethane;4-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,2,4-tetramethyl-3H-pyrrol-1-ium
SMILESC=C/C=C(\C=C)C1(C)C=[N+](C)C(C)(C)C1.CC
InChIInChI=1S/C14H22N.C2H6/c1-7-9-12(8-2)14(5)10-13(3,4)15(6)11-14;1-2/h7-9,11H,1-2,10H2,3-6H3;1-2H3/q+1;/b12-9+;
InChIKeyWIMXKXOEQSSMGQ-NBYYMMLRSA-N
XLogP4.21
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.41
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'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
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
1,2,2,4-tetramethyl-4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]-3H-pyrrol-1-ium
CID 162436233

Frequently Asked Questions

What is the IUPAC name of ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,2,4-tetramethyl-3H-pyrrol-1-ium?
The IUPAC name of ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,2,4-tetramethyl-3H-pyrrol-1-ium (CID 162436202) is ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,2,4-tetramethyl-3H-pyrrol-1-ium.
What is the SMILES notation for ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,2,4-tetramethyl-3H-pyrrol-1-ium?
The canonical SMILES for ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,2,4-tetramethyl-3H-pyrrol-1-ium is C=C/C=C(\C=C)C1(C)C=[N+](C)C(C)(C)C1.CC.
What is the InChIKey of ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,2,4-tetramethyl-3H-pyrrol-1-ium?
The InChIKey is WIMXKXOEQSSMGQ-NBYYMMLRSA-N. The full InChI is InChI=1S/C14H22N.C2H6/c1-7-9-12(8-2)14(5)10-13(3,4)15(6)11-14;1-2/h7-9,11H,1-2,10H2,3-6H3;1-2H3/q+1;/b12-9+;.
What are the key properties of ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,2,4-tetramethyl-3H-pyrrol-1-ium?
ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,2,4-tetramethyl-3H-pyrrol-1-ium has a molecular weight of 234.41 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,2,4-tetramethyl-3H-pyrrol-1-ium is sourced from PubChem (CID 162436202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).