trimethyl-[2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyloxy)ethyl]azanium

C21H26NO+ — CID 27308

IUPACtrimethyl-[2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyloxy)ethyl]azanium
SMILESC[N+](C)(C)CCOC12CCC(c3ccccc31)c1ccccc12
InChIInChI=1S/C21H26NO/c1-22(2,3)14-15-23-21-13-12-16(17-8-4-6-10-19(17)21)18-9-5-7-11-20(18)21/h4-11,16H,12-15H2,1-3H3/q+1
InChIKeyBAKPLKDDHJPEKS-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.89
Rot. Bonds4

About trimethyl-[2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyloxy)ethyl]azanium

trimethyl-[2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyloxy)ethyl]azanium (PubChem CID 27308) has the molecular formula C21H26NO+ and a molecular weight of 308.45 g/mol. Its IUPAC name is trimethyl-[2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyloxy)ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyloxy)ethyl]azanium
PubChem CID27308
Molecular FormulaC21H26NO+
Molecular Weight308.45 g/mol
Exact Mass308.20
IUPAC Nametrimethyl-[2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyloxy)ethyl]azanium
SMILESC[N+](C)(C)CCOC12CCC(c3ccccc31)c1ccccc12
InChIInChI=1S/C21H26NO/c1-22(2,3)14-15-23-21-13-12-16(17-8-4-6-10-19(17)21)18-9-5-7-11-20(18)21/h4-11,16H,12-15H2,1-3H3/q+1
InChIKeyBAKPLKDDHJPEKS-UHFFFAOYSA-N
XLogP3.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyloxy)ethyl]azanium?
The IUPAC name of trimethyl-[2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyloxy)ethyl]azanium (CID 27308) is trimethyl-[2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyloxy)ethyl]azanium.
What is the SMILES notation for trimethyl-[2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyloxy)ethyl]azanium?
The canonical SMILES for trimethyl-[2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyloxy)ethyl]azanium is C[N+](C)(C)CCOC12CCC(c3ccccc31)c1ccccc12.
What is the InChIKey of trimethyl-[2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyloxy)ethyl]azanium?
The InChIKey is BAKPLKDDHJPEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26NO/c1-22(2,3)14-15-23-21-13-12-16(17-8-4-6-10-19(17)21)18-9-5-7-11-20(18)21/h4-11,16H,12-15H2,1-3H3/q+1.
What are the key properties of trimethyl-[2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyloxy)ethyl]azanium?
trimethyl-[2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyloxy)ethyl]azanium has a molecular weight of 308.45 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyloxy)ethyl]azanium is sourced from PubChem (CID 27308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).