ethane;4-[(3E)-hexa-3,5-dien-3-yl]-1-(4-methylphenyl)pyridin-1-ium

C22H32N+ — CID 142013053

IUPACethane;4-[(3E)-hexa-3,5-dien-3-yl]-1-(4-methylphenyl)pyridin-1-ium
SMILESC=C/C=C(\CC)c1cc[n+](-c2ccc(C)cc2)cc1.CC.CC
InChIInChI=1S/C18H20N.2C2H6/c1-4-6-16(5-2)17-11-13-19(14-12-17)18-9-7-15(3)8-10-18;2*1-2/h4,6-14H,1,5H2,2-3H3;2*1-2H3/q+1;;/b16-6+;;
InChIKeyKFGSMDBIGKDKCN-HEFZRFOPSA-N
MW310.51 g/mol
LogP6.30
Rot. Bonds4

About ethane;4-[(3E)-hexa-3,5-dien-3-yl]-1-(4-methylphenyl)pyridin-1-ium

ethane;4-[(3E)-hexa-3,5-dien-3-yl]-1-(4-methylphenyl)pyridin-1-ium (PubChem CID 142013053) has the molecular formula C22H32N+ and a molecular weight of 310.51 g/mol. Its IUPAC name is ethane;4-[(3E)-hexa-3,5-dien-3-yl]-1-(4-methylphenyl)pyridin-1-ium.

Molecular Properties

Compound Nameethane;4-[(3E)-hexa-3,5-dien-3-yl]-1-(4-methylphenyl)pyridin-1-ium
PubChem CID142013053
Molecular FormulaC22H32N+
Molecular Weight310.51 g/mol
Exact Mass310.25
IUPAC Nameethane;4-[(3E)-hexa-3,5-dien-3-yl]-1-(4-methylphenyl)pyridin-1-ium
SMILESC=C/C=C(\CC)c1cc[n+](-c2ccc(C)cc2)cc1.CC.CC
InChIInChI=1S/C18H20N.2C2H6/c1-4-6-16(5-2)17-11-13-19(14-12-17)18-9-7-15(3)8-10-18;2*1-2/h4,6-14H,1,5H2,2-3H3;2*1-2H3/q+1;;/b16-6+;;
InChIKeyKFGSMDBIGKDKCN-HEFZRFOPSA-N
XLogP6.30
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.51
LogP ≤ 56.30
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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Frequently Asked Questions

What is the IUPAC name of ethane;4-[(3E)-hexa-3,5-dien-3-yl]-1-(4-methylphenyl)pyridin-1-ium?
The IUPAC name of ethane;4-[(3E)-hexa-3,5-dien-3-yl]-1-(4-methylphenyl)pyridin-1-ium (CID 142013053) is ethane;4-[(3E)-hexa-3,5-dien-3-yl]-1-(4-methylphenyl)pyridin-1-ium.
What is the SMILES notation for ethane;4-[(3E)-hexa-3,5-dien-3-yl]-1-(4-methylphenyl)pyridin-1-ium?
The canonical SMILES for ethane;4-[(3E)-hexa-3,5-dien-3-yl]-1-(4-methylphenyl)pyridin-1-ium is C=C/C=C(\CC)c1cc[n+](-c2ccc(C)cc2)cc1.CC.CC.
What is the InChIKey of ethane;4-[(3E)-hexa-3,5-dien-3-yl]-1-(4-methylphenyl)pyridin-1-ium?
The InChIKey is KFGSMDBIGKDKCN-HEFZRFOPSA-N. The full InChI is InChI=1S/C18H20N.2C2H6/c1-4-6-16(5-2)17-11-13-19(14-12-17)18-9-7-15(3)8-10-18;2*1-2/h4,6-14H,1,5H2,2-3H3;2*1-2H3/q+1;;/b16-6+;;.
What are the key properties of ethane;4-[(3E)-hexa-3,5-dien-3-yl]-1-(4-methylphenyl)pyridin-1-ium?
ethane;4-[(3E)-hexa-3,5-dien-3-yl]-1-(4-methylphenyl)pyridin-1-ium has a molecular weight of 310.51 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(3E)-hexa-3,5-dien-3-yl]-1-(4-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 142013053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).