(6E)-2-[(1Z)-3-iodobuta-1,3-dienyl]-6-[(E)-3-iodobut-2-enylidene]-3,4-dimethyl-5-methylidenepyridine

C16H17I2N — CID 88877693

IUPAC(6E)-2-[(1Z)-3-iodobuta-1,3-dienyl]-6-[(E)-3-iodobut-2-enylidene]-3,4-dimethyl-5-methylidenepyridine
SMILESC=C(I)/C=C\c1n/c(=C/C=C(\C)I)c(=C)c(C)c1C
InChIInChI=1S/C16H17I2N/c1-10(17)6-8-15-13(4)12(3)14(5)16(19-15)9-7-11(2)18/h6-9H,1,5H2,2-4H3/b8-6-,11-7+,16-9+
InChIKeyAQZAYJUJPUTHQJ-SNWAJMTFSA-N
MW477.13 g/mol
LogP4.19
Rot. Bonds3

About (6E)-2-[(1Z)-3-iodobuta-1,3-dienyl]-6-[(E)-3-iodobut-2-enylidene]-3,4-dimethyl-5-methylidenepyridine

(6E)-2-[(1Z)-3-iodobuta-1,3-dienyl]-6-[(E)-3-iodobut-2-enylidene]-3,4-dimethyl-5-methylidenepyridine (PubChem CID 88877693) has the molecular formula C16H17I2N and a molecular weight of 477.13 g/mol. Its IUPAC name is (6E)-2-[(1Z)-3-iodobuta-1,3-dienyl]-6-[(E)-3-iodobut-2-enylidene]-3,4-dimethyl-5-methylidenepyridine.

Molecular Properties

Compound Name(6E)-2-[(1Z)-3-iodobuta-1,3-dienyl]-6-[(E)-3-iodobut-2-enylidene]-3,4-dimethyl-5-methylidenepyridine
PubChem CID88877693
Molecular FormulaC16H17I2N
Molecular Weight477.13 g/mol
Exact Mass476.95
IUPAC Name(6E)-2-[(1Z)-3-iodobuta-1,3-dienyl]-6-[(E)-3-iodobut-2-enylidene]-3,4-dimethyl-5-methylidenepyridine
SMILESC=C(I)/C=C\c1n/c(=C/C=C(\C)I)c(=C)c(C)c1C
InChIInChI=1S/C16H17I2N/c1-10(17)6-8-15-13(4)12(3)14(5)16(19-15)9-7-11(2)18/h6-9H,1,5H2,2-4H3/b8-6-,11-7+,16-9+
InChIKeyAQZAYJUJPUTHQJ-SNWAJMTFSA-N
XLogP4.19
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.13
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E)-2-[(1Z)-3-iodobuta-1,3-dienyl]-6-[(E)-3-iodobut-2-enylidene]-3,4-dimethyl-5-methylidenepyridine?
The IUPAC name of (6E)-2-[(1Z)-3-iodobuta-1,3-dienyl]-6-[(E)-3-iodobut-2-enylidene]-3,4-dimethyl-5-methylidenepyridine (CID 88877693) is (6E)-2-[(1Z)-3-iodobuta-1,3-dienyl]-6-[(E)-3-iodobut-2-enylidene]-3,4-dimethyl-5-methylidenepyridine.
What is the SMILES notation for (6E)-2-[(1Z)-3-iodobuta-1,3-dienyl]-6-[(E)-3-iodobut-2-enylidene]-3,4-dimethyl-5-methylidenepyridine?
The canonical SMILES for (6E)-2-[(1Z)-3-iodobuta-1,3-dienyl]-6-[(E)-3-iodobut-2-enylidene]-3,4-dimethyl-5-methylidenepyridine is C=C(I)/C=C\c1n/c(=C/C=C(\C)I)c(=C)c(C)c1C.
What is the InChIKey of (6E)-2-[(1Z)-3-iodobuta-1,3-dienyl]-6-[(E)-3-iodobut-2-enylidene]-3,4-dimethyl-5-methylidenepyridine?
The InChIKey is AQZAYJUJPUTHQJ-SNWAJMTFSA-N. The full InChI is InChI=1S/C16H17I2N/c1-10(17)6-8-15-13(4)12(3)14(5)16(19-15)9-7-11(2)18/h6-9H,1,5H2,2-4H3/b8-6-,11-7+,16-9+.
What are the key properties of (6E)-2-[(1Z)-3-iodobuta-1,3-dienyl]-6-[(E)-3-iodobut-2-enylidene]-3,4-dimethyl-5-methylidenepyridine?
(6E)-2-[(1Z)-3-iodobuta-1,3-dienyl]-6-[(E)-3-iodobut-2-enylidene]-3,4-dimethyl-5-methylidenepyridine has a molecular weight of 477.13 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2-[(1Z)-3-iodobuta-1,3-dienyl]-6-[(E)-3-iodobut-2-enylidene]-3,4-dimethyl-5-methylidenepyridine is sourced from PubChem (CID 88877693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).