2,2-diethyl-9-methyl-11-aza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4(15),5,7,9,12-hexaene

C18H21N2+ — CID 91288858

IUPAC2,2-diethyl-9-methyl-11-aza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4(15),5,7,9,12-hexaene
SMILESCCC1(CC)Cc2cccc3c(C)cn4cc[n+]1c4c23
InChIInChI=1S/C18H21N2/c1-4-18(5-2)11-14-7-6-8-15-13(3)12-19-9-10-20(18)17(19)16(14)15/h6-10,12H,4-5,11H2,1-3H3/q+1
InChIKeyILRXRMPVXPKQKR-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.76
Rot. Bonds2

About 2,2-diethyl-9-methyl-11-aza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4(15),5,7,9,12-hexaene

2,2-diethyl-9-methyl-11-aza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4(15),5,7,9,12-hexaene (PubChem CID 91288858) has the molecular formula C18H21N2+ and a molecular weight of 265.38 g/mol. Its IUPAC name is 2,2-diethyl-9-methyl-11-aza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4(15),5,7,9,12-hexaene.

Molecular Properties

Compound Name2,2-diethyl-9-methyl-11-aza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4(15),5,7,9,12-hexaene
PubChem CID91288858
Molecular FormulaC18H21N2+
Molecular Weight265.38 g/mol
Exact Mass265.17
IUPAC Name2,2-diethyl-9-methyl-11-aza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4(15),5,7,9,12-hexaene
SMILESCCC1(CC)Cc2cccc3c(C)cn4cc[n+]1c4c23
InChIInChI=1S/C18H21N2/c1-4-18(5-2)11-14-7-6-8-15-13(3)12-19-9-10-20(18)17(19)16(14)15/h6-10,12H,4-5,11H2,1-3H3/q+1
InChIKeyILRXRMPVXPKQKR-UHFFFAOYSA-N
XLogP3.76
TPSA8.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 91116565
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2,6-dimethyl-1H-phenalene
CID 15861609
1,5-dimethylnaphthalene
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12,12-dimethyl-8-aza-11-azoniapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,9,11(20),13,15(19),16-nonaene
CID 123878056
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CID 123193472
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ethyl 2-amino-1,3-dihydrophenalene-2-carboxylate
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CID 70405514
10,11-diethyl-3,6,10,11,17-pentamethyl-9-azoniahexacyclo[10.6.2.23,6.02,7.09,19.016,20]docosa-1,7,9(19),12,14,16(20),17-heptaene
CID 123702295
9-(2,6-dimethylphenyl)-12,12,13-triethyl-4,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene
CID 123726906

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-9-methyl-11-aza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4(15),5,7,9,12-hexaene?
The IUPAC name of 2,2-diethyl-9-methyl-11-aza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4(15),5,7,9,12-hexaene (CID 91288858) is 2,2-diethyl-9-methyl-11-aza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4(15),5,7,9,12-hexaene.
What is the SMILES notation for 2,2-diethyl-9-methyl-11-aza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4(15),5,7,9,12-hexaene?
The canonical SMILES for 2,2-diethyl-9-methyl-11-aza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4(15),5,7,9,12-hexaene is CCC1(CC)Cc2cccc3c(C)cn4cc[n+]1c4c23.
What is the InChIKey of 2,2-diethyl-9-methyl-11-aza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4(15),5,7,9,12-hexaene?
The InChIKey is ILRXRMPVXPKQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N2/c1-4-18(5-2)11-14-7-6-8-15-13(3)12-19-9-10-20(18)17(19)16(14)15/h6-10,12H,4-5,11H2,1-3H3/q+1.
What are the key properties of 2,2-diethyl-9-methyl-11-aza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4(15),5,7,9,12-hexaene?
2,2-diethyl-9-methyl-11-aza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4(15),5,7,9,12-hexaene has a molecular weight of 265.38 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-9-methyl-11-aza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4(15),5,7,9,12-hexaene is sourced from PubChem (CID 91288858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).