16-methyl-2-propan-2-yl-4-oxa-1-aza-13-azoniabicyclo[11.2.1]hexadeca-13(16),14-diene

C17H31N2O+ — CID 102331830

IUPAC16-methyl-2-propan-2-yl-4-oxa-1-aza-13-azoniabicyclo[11.2.1]hexadeca-13(16),14-diene
SMILESCc1n2cc[n+]1CCCCCCCCOCC2C(C)C
InChIInChI=1S/C17H31N2O/c1-15(2)17-14-20-13-9-7-5-4-6-8-10-18-11-12-19(17)16(18)3/h11-12,15,17H,4-10,13-14H2,1-3H3/q+1
InChIKeyLIMUMMPZKLMINW-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.65
Rot. Bonds1

About 16-methyl-2-propan-2-yl-4-oxa-1-aza-13-azoniabicyclo[11.2.1]hexadeca-13(16),14-diene

16-methyl-2-propan-2-yl-4-oxa-1-aza-13-azoniabicyclo[11.2.1]hexadeca-13(16),14-diene (PubChem CID 102331830) has the molecular formula C17H31N2O+ and a molecular weight of 279.45 g/mol. Its IUPAC name is 16-methyl-2-propan-2-yl-4-oxa-1-aza-13-azoniabicyclo[11.2.1]hexadeca-13(16),14-diene.

Molecular Properties

Compound Name16-methyl-2-propan-2-yl-4-oxa-1-aza-13-azoniabicyclo[11.2.1]hexadeca-13(16),14-diene
PubChem CID102331830
Molecular FormulaC17H31N2O+
Molecular Weight279.45 g/mol
Exact Mass279.24
IUPAC Name16-methyl-2-propan-2-yl-4-oxa-1-aza-13-azoniabicyclo[11.2.1]hexadeca-13(16),14-diene
SMILESCc1n2cc[n+]1CCCCCCCCOCC2C(C)C
InChIInChI=1S/C17H31N2O/c1-15(2)17-14-20-13-9-7-5-4-6-8-10-18-11-12-19(17)16(18)3/h11-12,15,17H,4-10,13-14H2,1-3H3/q+1
InChIKeyLIMUMMPZKLMINW-UHFFFAOYSA-N
XLogP3.65
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 16-methyl-2-propan-2-yl-4-oxa-1-aza-13-azoniabicyclo[11.2.1]hexadeca-13(16),14-diene?
The IUPAC name of 16-methyl-2-propan-2-yl-4-oxa-1-aza-13-azoniabicyclo[11.2.1]hexadeca-13(16),14-diene (CID 102331830) is 16-methyl-2-propan-2-yl-4-oxa-1-aza-13-azoniabicyclo[11.2.1]hexadeca-13(16),14-diene.
What is the SMILES notation for 16-methyl-2-propan-2-yl-4-oxa-1-aza-13-azoniabicyclo[11.2.1]hexadeca-13(16),14-diene?
The canonical SMILES for 16-methyl-2-propan-2-yl-4-oxa-1-aza-13-azoniabicyclo[11.2.1]hexadeca-13(16),14-diene is Cc1n2cc[n+]1CCCCCCCCOCC2C(C)C.
What is the InChIKey of 16-methyl-2-propan-2-yl-4-oxa-1-aza-13-azoniabicyclo[11.2.1]hexadeca-13(16),14-diene?
The InChIKey is LIMUMMPZKLMINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N2O/c1-15(2)17-14-20-13-9-7-5-4-6-8-10-18-11-12-19(17)16(18)3/h11-12,15,17H,4-10,13-14H2,1-3H3/q+1.
What are the key properties of 16-methyl-2-propan-2-yl-4-oxa-1-aza-13-azoniabicyclo[11.2.1]hexadeca-13(16),14-diene?
16-methyl-2-propan-2-yl-4-oxa-1-aza-13-azoniabicyclo[11.2.1]hexadeca-13(16),14-diene has a molecular weight of 279.45 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methyl-2-propan-2-yl-4-oxa-1-aza-13-azoniabicyclo[11.2.1]hexadeca-13(16),14-diene is sourced from PubChem (CID 102331830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).