1-(3-methylbutyl)-4-[(2Z,4E)-octa-2,4,6,7-tetraen-4-yl]pyridin-1-ium

C18H24N+ — CID 89257004

IUPAC1-(3-methylbutyl)-4-[(2Z,4E)-octa-2,4,6,7-tetraen-4-yl]pyridin-1-ium
SMILESC=C=C/C=C(\C=C/C)c1cc[n+](CCC(C)C)cc1
InChIInChI=1S/C18H24N/c1-5-7-9-17(8-6-2)18-11-14-19(15-12-18)13-10-16(3)4/h6-9,11-12,14-16H,1,10,13H2,2-4H3/q+1/b8-6-,17-9+
InChIKeyBDCSWLCDBNHLOK-DZCRTHFOSA-N
MW254.40 g/mol
LogP4.32
Rot. Bonds6

About 1-(3-methylbutyl)-4-[(2Z,4E)-octa-2,4,6,7-tetraen-4-yl]pyridin-1-ium

1-(3-methylbutyl)-4-[(2Z,4E)-octa-2,4,6,7-tetraen-4-yl]pyridin-1-ium (PubChem CID 89257004) has the molecular formula C18H24N+ and a molecular weight of 254.40 g/mol. Its IUPAC name is 1-(3-methylbutyl)-4-[(2Z,4E)-octa-2,4,6,7-tetraen-4-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-(3-methylbutyl)-4-[(2Z,4E)-octa-2,4,6,7-tetraen-4-yl]pyridin-1-ium
PubChem CID89257004
Molecular FormulaC18H24N+
Molecular Weight254.40 g/mol
Exact Mass254.19
IUPAC Name1-(3-methylbutyl)-4-[(2Z,4E)-octa-2,4,6,7-tetraen-4-yl]pyridin-1-ium
SMILESC=C=C/C=C(\C=C/C)c1cc[n+](CCC(C)C)cc1
InChIInChI=1S/C18H24N/c1-5-7-9-17(8-6-2)18-11-14-19(15-12-18)13-10-16(3)4/h6-9,11-12,14-16H,1,10,13H2,2-4H3/q+1/b8-6-,17-9+
InChIKeyBDCSWLCDBNHLOK-DZCRTHFOSA-N
XLogP4.32
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 54.32
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 1-(3-methylbutyl)-4-[(2Z,4E)-octa-2,4,6,7-tetraen-4-yl]pyridin-1-ium?
The IUPAC name of 1-(3-methylbutyl)-4-[(2Z,4E)-octa-2,4,6,7-tetraen-4-yl]pyridin-1-ium (CID 89257004) is 1-(3-methylbutyl)-4-[(2Z,4E)-octa-2,4,6,7-tetraen-4-yl]pyridin-1-ium.
What is the SMILES notation for 1-(3-methylbutyl)-4-[(2Z,4E)-octa-2,4,6,7-tetraen-4-yl]pyridin-1-ium?
The canonical SMILES for 1-(3-methylbutyl)-4-[(2Z,4E)-octa-2,4,6,7-tetraen-4-yl]pyridin-1-ium is C=C=C/C=C(\C=C/C)c1cc[n+](CCC(C)C)cc1.
What is the InChIKey of 1-(3-methylbutyl)-4-[(2Z,4E)-octa-2,4,6,7-tetraen-4-yl]pyridin-1-ium?
The InChIKey is BDCSWLCDBNHLOK-DZCRTHFOSA-N. The full InChI is InChI=1S/C18H24N/c1-5-7-9-17(8-6-2)18-11-14-19(15-12-18)13-10-16(3)4/h6-9,11-12,14-16H,1,10,13H2,2-4H3/q+1/b8-6-,17-9+.
What are the key properties of 1-(3-methylbutyl)-4-[(2Z,4E)-octa-2,4,6,7-tetraen-4-yl]pyridin-1-ium?
1-(3-methylbutyl)-4-[(2Z,4E)-octa-2,4,6,7-tetraen-4-yl]pyridin-1-ium has a molecular weight of 254.40 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-4-[(2Z,4E)-octa-2,4,6,7-tetraen-4-yl]pyridin-1-ium is sourced from PubChem (CID 89257004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).