(1E,3E)-8-[(2E)-1-ethyl-3-methylidene-2-prop-2-enylidenepyridin-1-ium-4-yl]-N,N-dimethylocta-1,3,5,7-tetraen-1-amine

C21H27N2+ — CID 136621642

IUPAC(1E,3E)-8-[(2E)-1-ethyl-3-methylidene-2-prop-2-enylidenepyridin-1-ium-4-yl]-N,N-dimethylocta-1,3,5,7-tetraen-1-amine
SMILESC=C/C=c1\c(=C)c(C=CC=C/C=C/C=C/N(C)C)cc[n+]1CC
InChIInChI=1S/C21H27N2/c1-6-14-21-19(3)20(16-18-23(21)7-2)15-12-10-8-9-11-13-17-22(4)5/h6,8-18H,1,3,7H2,2,4-5H3/q+1/b21-14+
InChIKeyHOOXQYIVVIWPJQ-KGENOOAVSA-N
MW307.46 g/mol
LogP2.57
Rot. Bonds7

About (1E,3E)-8-[(2E)-1-ethyl-3-methylidene-2-prop-2-enylidenepyridin-1-ium-4-yl]-N,N-dimethylocta-1,3,5,7-tetraen-1-amine

(1E,3E)-8-[(2E)-1-ethyl-3-methylidene-2-prop-2-enylidenepyridin-1-ium-4-yl]-N,N-dimethylocta-1,3,5,7-tetraen-1-amine (PubChem CID 136621642) has the molecular formula C21H27N2+ and a molecular weight of 307.46 g/mol. Its IUPAC name is (1E,3E)-8-[(2E)-1-ethyl-3-methylidene-2-prop-2-enylidenepyridin-1-ium-4-yl]-N,N-dimethylocta-1,3,5,7-tetraen-1-amine.

Molecular Properties

Compound Name(1E,3E)-8-[(2E)-1-ethyl-3-methylidene-2-prop-2-enylidenepyridin-1-ium-4-yl]-N,N-dimethylocta-1,3,5,7-tetraen-1-amine
PubChem CID136621642
Molecular FormulaC21H27N2+
Molecular Weight307.46 g/mol
Exact Mass307.22
IUPAC Name(1E,3E)-8-[(2E)-1-ethyl-3-methylidene-2-prop-2-enylidenepyridin-1-ium-4-yl]-N,N-dimethylocta-1,3,5,7-tetraen-1-amine
SMILESC=C/C=c1\c(=C)c(C=CC=C/C=C/C=C/N(C)C)cc[n+]1CC
InChIInChI=1S/C21H27N2/c1-6-14-21-19(3)20(16-18-23(21)7-2)15-12-10-8-9-11-13-17-22(4)5/h6,8-18H,1,3,7H2,2,4-5H3/q+1/b21-14+
InChIKeyHOOXQYIVVIWPJQ-KGENOOAVSA-N
XLogP2.57
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1E,3E)-8-[(2E)-1-ethyl-3-methylidene-2-prop-2-enylidenepyridin-1-ium-4-yl]-N,N-dimethylocta-1,3,5,7-tetraen-1-amine?
The IUPAC name of (1E,3E)-8-[(2E)-1-ethyl-3-methylidene-2-prop-2-enylidenepyridin-1-ium-4-yl]-N,N-dimethylocta-1,3,5,7-tetraen-1-amine (CID 136621642) is (1E,3E)-8-[(2E)-1-ethyl-3-methylidene-2-prop-2-enylidenepyridin-1-ium-4-yl]-N,N-dimethylocta-1,3,5,7-tetraen-1-amine.
What is the SMILES notation for (1E,3E)-8-[(2E)-1-ethyl-3-methylidene-2-prop-2-enylidenepyridin-1-ium-4-yl]-N,N-dimethylocta-1,3,5,7-tetraen-1-amine?
The canonical SMILES for (1E,3E)-8-[(2E)-1-ethyl-3-methylidene-2-prop-2-enylidenepyridin-1-ium-4-yl]-N,N-dimethylocta-1,3,5,7-tetraen-1-amine is C=C/C=c1\c(=C)c(C=CC=C/C=C/C=C/N(C)C)cc[n+]1CC.
What is the InChIKey of (1E,3E)-8-[(2E)-1-ethyl-3-methylidene-2-prop-2-enylidenepyridin-1-ium-4-yl]-N,N-dimethylocta-1,3,5,7-tetraen-1-amine?
The InChIKey is HOOXQYIVVIWPJQ-KGENOOAVSA-N. The full InChI is InChI=1S/C21H27N2/c1-6-14-21-19(3)20(16-18-23(21)7-2)15-12-10-8-9-11-13-17-22(4)5/h6,8-18H,1,3,7H2,2,4-5H3/q+1/b21-14+.
What are the key properties of (1E,3E)-8-[(2E)-1-ethyl-3-methylidene-2-prop-2-enylidenepyridin-1-ium-4-yl]-N,N-dimethylocta-1,3,5,7-tetraen-1-amine?
(1E,3E)-8-[(2E)-1-ethyl-3-methylidene-2-prop-2-enylidenepyridin-1-ium-4-yl]-N,N-dimethylocta-1,3,5,7-tetraen-1-amine has a molecular weight of 307.46 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-8-[(2E)-1-ethyl-3-methylidene-2-prop-2-enylidenepyridin-1-ium-4-yl]-N,N-dimethylocta-1,3,5,7-tetraen-1-amine is sourced from PubChem (CID 136621642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).