4-(5-iodo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-1-methylpiperidine

C21H20IN — CID 23343663

IUPAC4-(5-iodo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-1-methylpiperidine
SMILESCN1CCC(=C2c3ccccc3C=Cc3ccc(I)cc32)CC1
InChIInChI=1S/C21H20IN/c1-23-12-10-17(11-13-23)21-19-5-3-2-4-15(19)6-7-16-8-9-18(22)14-20(16)21/h2-9,14H,10-13H2,1H3
InChIKeyMZERTUQFFLHAHE-UHFFFAOYSA-N
MW413.30 g/mol
LogP5.30
Rot. Bonds

About 4-(5-iodo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-1-methylpiperidine

4-(5-iodo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-1-methylpiperidine (PubChem CID 23343663) has the molecular formula C21H20IN and a molecular weight of 413.30 g/mol. Its IUPAC name is 4-(5-iodo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-1-methylpiperidine.

Molecular Properties

Compound Name4-(5-iodo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-1-methylpiperidine
PubChem CID23343663
Molecular FormulaC21H20IN
Molecular Weight413.30 g/mol
Exact Mass413.06
IUPAC Name4-(5-iodo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-1-methylpiperidine
SMILESCN1CCC(=C2c3ccccc3C=Cc3ccc(I)cc32)CC1
InChIInChI=1S/C21H20IN/c1-23-12-10-17(11-13-23)21-19-5-3-2-4-15(19)6-7-16-8-9-18(22)14-20(16)21/h2-9,14H,10-13H2,1H3
InChIKeyMZERTUQFFLHAHE-UHFFFAOYSA-N
XLogP5.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.30
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-iodo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-1-methylpiperidine?
The IUPAC name of 4-(5-iodo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-1-methylpiperidine (CID 23343663) is 4-(5-iodo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-1-methylpiperidine.
What is the SMILES notation for 4-(5-iodo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-1-methylpiperidine?
The canonical SMILES for 4-(5-iodo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-1-methylpiperidine is CN1CCC(=C2c3ccccc3C=Cc3ccc(I)cc32)CC1.
What is the InChIKey of 4-(5-iodo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-1-methylpiperidine?
The InChIKey is MZERTUQFFLHAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20IN/c1-23-12-10-17(11-13-23)21-19-5-3-2-4-15(19)6-7-16-8-9-18(22)14-20(16)21/h2-9,14H,10-13H2,1H3.
What are the key properties of 4-(5-iodo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-1-methylpiperidine?
4-(5-iodo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-1-methylpiperidine has a molecular weight of 413.30 g/mol, XLogP of 5.30, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-iodo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-1-methylpiperidine is sourced from PubChem (CID 23343663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).