1,1-bis(prop-2-enyl)azocan-1-ium-3-one

C13H22NO+ — CID 101173593

IUPAC1,1-bis(prop-2-enyl)azocan-1-ium-3-one
SMILESC=CC[N+]1(CC=C)CCCCCC(=O)C1
InChIInChI=1S/C13H22NO/c1-3-9-14(10-4-2)11-7-5-6-8-13(15)12-14/h3-4H,1-2,5-12H2/q+1
InChIKeyHNCSGOUCWXTCIN-UHFFFAOYSA-N
MW208.32 g/mol
LogP2.32
Rot. Bonds4

About 1,1-bis(prop-2-enyl)azocan-1-ium-3-one

1,1-bis(prop-2-enyl)azocan-1-ium-3-one (PubChem CID 101173593) has the molecular formula C13H22NO+ and a molecular weight of 208.32 g/mol. Its IUPAC name is 1,1-bis(prop-2-enyl)azocan-1-ium-3-one.

Molecular Properties

Compound Name1,1-bis(prop-2-enyl)azocan-1-ium-3-one
PubChem CID101173593
Molecular FormulaC13H22NO+
Molecular Weight208.32 g/mol
Exact Mass208.17
IUPAC Name1,1-bis(prop-2-enyl)azocan-1-ium-3-one
SMILESC=CC[N+]1(CC=C)CCCCCC(=O)C1
InChIInChI=1S/C13H22NO/c1-3-9-14(10-4-2)11-7-5-6-8-13(15)12-14/h3-4H,1-2,5-12H2/q+1
InChIKeyHNCSGOUCWXTCIN-UHFFFAOYSA-N
XLogP2.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.32
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(prop-2-enyl)azocan-1-ium-3-one?
The IUPAC name of 1,1-bis(prop-2-enyl)azocan-1-ium-3-one (CID 101173593) is 1,1-bis(prop-2-enyl)azocan-1-ium-3-one.
What is the SMILES notation for 1,1-bis(prop-2-enyl)azocan-1-ium-3-one?
The canonical SMILES for 1,1-bis(prop-2-enyl)azocan-1-ium-3-one is C=CC[N+]1(CC=C)CCCCCC(=O)C1.
What is the InChIKey of 1,1-bis(prop-2-enyl)azocan-1-ium-3-one?
The InChIKey is HNCSGOUCWXTCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22NO/c1-3-9-14(10-4-2)11-7-5-6-8-13(15)12-14/h3-4H,1-2,5-12H2/q+1.
What are the key properties of 1,1-bis(prop-2-enyl)azocan-1-ium-3-one?
1,1-bis(prop-2-enyl)azocan-1-ium-3-one has a molecular weight of 208.32 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(prop-2-enyl)azocan-1-ium-3-one is sourced from PubChem (CID 101173593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).