3-[(2E,4Z,6Z)-octa-2,4,6-trienyl]-3,9-diazaspiro[5.5]undecane

C17H28N2 — CID 89320686

IUPAC3-[(2E,4Z,6Z)-octa-2,4,6-trienyl]-3,9-diazaspiro[5.5]undecane
SMILESC/C=C\C=C/C=C/CN1CCC2(CCNCC2)CC1
InChIInChI=1S/C17H28N2/c1-2-3-4-5-6-7-14-19-15-10-17(11-16-19)8-12-18-13-9-17/h2-7,18H,8-16H2,1H3/b3-2-,5-4-,7-6+
InChIKeyBPHRZDQQUDXNTN-MUVPYGFYSA-N
MW260.43 g/mol
LogP3.14
Rot. Bonds4

About 3-[(2E,4Z,6Z)-octa-2,4,6-trienyl]-3,9-diazaspiro[5.5]undecane

3-[(2E,4Z,6Z)-octa-2,4,6-trienyl]-3,9-diazaspiro[5.5]undecane (PubChem CID 89320686) has the molecular formula C17H28N2 and a molecular weight of 260.43 g/mol. Its IUPAC name is 3-[(2E,4Z,6Z)-octa-2,4,6-trienyl]-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[(2E,4Z,6Z)-octa-2,4,6-trienyl]-3,9-diazaspiro[5.5]undecane
PubChem CID89320686
Molecular FormulaC17H28N2
Molecular Weight260.43 g/mol
Exact Mass260.23
IUPAC Name3-[(2E,4Z,6Z)-octa-2,4,6-trienyl]-3,9-diazaspiro[5.5]undecane
SMILESC/C=C\C=C/C=C/CN1CCC2(CCNCC2)CC1
InChIInChI=1S/C17H28N2/c1-2-3-4-5-6-7-14-19-15-10-17(11-16-19)8-12-18-13-9-17/h2-7,18H,8-16H2,1H3/b3-2-,5-4-,7-6+
InChIKeyBPHRZDQQUDXNTN-MUVPYGFYSA-N
XLogP3.14
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4Z,6Z)-octa-2,4,6-trienyl]-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 3-[(2E,4Z,6Z)-octa-2,4,6-trienyl]-3,9-diazaspiro[5.5]undecane (CID 89320686) is 3-[(2E,4Z,6Z)-octa-2,4,6-trienyl]-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-[(2E,4Z,6Z)-octa-2,4,6-trienyl]-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 3-[(2E,4Z,6Z)-octa-2,4,6-trienyl]-3,9-diazaspiro[5.5]undecane is C/C=C\C=C/C=C/CN1CCC2(CCNCC2)CC1.
What is the InChIKey of 3-[(2E,4Z,6Z)-octa-2,4,6-trienyl]-3,9-diazaspiro[5.5]undecane?
The InChIKey is BPHRZDQQUDXNTN-MUVPYGFYSA-N. The full InChI is InChI=1S/C17H28N2/c1-2-3-4-5-6-7-14-19-15-10-17(11-16-19)8-12-18-13-9-17/h2-7,18H,8-16H2,1H3/b3-2-,5-4-,7-6+.
What are the key properties of 3-[(2E,4Z,6Z)-octa-2,4,6-trienyl]-3,9-diazaspiro[5.5]undecane?
3-[(2E,4Z,6Z)-octa-2,4,6-trienyl]-3,9-diazaspiro[5.5]undecane has a molecular weight of 260.43 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4Z,6Z)-octa-2,4,6-trienyl]-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 89320686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).