10,10-diethyl-14,14,16,16-tetramethyl-11-azoniatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,8,12,17-heptaene

C25H32N+ — CID 123891970

IUPAC10,10-diethyl-14,14,16,16-tetramethyl-11-azoniatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,8,12,17-heptaene
SMILESCCC1(CC)C=Cc2ccccc2-c2cc3c(c[n+]21)C(C)(C)CC3(C)C
InChIInChI=1S/C25H32N/c1-7-25(8-2)14-13-18-11-9-10-12-19(18)22-15-20-21(16-26(22)25)24(5,6)17-23(20,3)4/h9-16H,7-8,17H2,1-6H3/q+1
InChIKeyJWKRUOIUEFWVNQ-UHFFFAOYSA-N
MW346.54 g/mol
LogP6.14
Rot. Bonds2

About 10,10-diethyl-14,14,16,16-tetramethyl-11-azoniatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,8,12,17-heptaene

10,10-diethyl-14,14,16,16-tetramethyl-11-azoniatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,8,12,17-heptaene (PubChem CID 123891970) has the molecular formula C25H32N+ and a molecular weight of 346.54 g/mol. Its IUPAC name is 10,10-diethyl-14,14,16,16-tetramethyl-11-azoniatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,8,12,17-heptaene.

Molecular Properties

Compound Name10,10-diethyl-14,14,16,16-tetramethyl-11-azoniatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,8,12,17-heptaene
PubChem CID123891970
Molecular FormulaC25H32N+
Molecular Weight346.54 g/mol
Exact Mass346.25
IUPAC Name10,10-diethyl-14,14,16,16-tetramethyl-11-azoniatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,8,12,17-heptaene
SMILESCCC1(CC)C=Cc2ccccc2-c2cc3c(c[n+]21)C(C)(C)CC3(C)C
InChIInChI=1S/C25H32N/c1-7-25(8-2)14-13-18-11-9-10-12-19(18)22-15-20-21(16-26(22)25)24(5,6)17-23(20,3)4/h9-16H,7-8,17H2,1-6H3/q+1
InChIKeyJWKRUOIUEFWVNQ-UHFFFAOYSA-N
XLogP6.14
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.54
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 10,10-diethyl-14,14,16,16-tetramethyl-11-azoniatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,8,12,17-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,10-diethyl-14,14,16,16-tetramethyl-11-azoniatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,8,12,17-heptaene?
The IUPAC name of 10,10-diethyl-14,14,16,16-tetramethyl-11-azoniatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,8,12,17-heptaene (CID 123891970) is 10,10-diethyl-14,14,16,16-tetramethyl-11-azoniatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,8,12,17-heptaene.
What is the SMILES notation for 10,10-diethyl-14,14,16,16-tetramethyl-11-azoniatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,8,12,17-heptaene?
The canonical SMILES for 10,10-diethyl-14,14,16,16-tetramethyl-11-azoniatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,8,12,17-heptaene is CCC1(CC)C=Cc2ccccc2-c2cc3c(c[n+]21)C(C)(C)CC3(C)C.
What is the InChIKey of 10,10-diethyl-14,14,16,16-tetramethyl-11-azoniatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,8,12,17-heptaene?
The InChIKey is JWKRUOIUEFWVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N/c1-7-25(8-2)14-13-18-11-9-10-12-19(18)22-15-20-21(16-26(22)25)24(5,6)17-23(20,3)4/h9-16H,7-8,17H2,1-6H3/q+1.
What are the key properties of 10,10-diethyl-14,14,16,16-tetramethyl-11-azoniatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,8,12,17-heptaene?
10,10-diethyl-14,14,16,16-tetramethyl-11-azoniatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,8,12,17-heptaene has a molecular weight of 346.54 g/mol, XLogP of 6.14, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-diethyl-14,14,16,16-tetramethyl-11-azoniatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,8,12,17-heptaene is sourced from PubChem (CID 123891970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).