2-ethyl-5-methyl-14-[(1-methylcyclohexyl)methyl]-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),3,6,8,10,13,15-heptaene

C26H32N+ — CID 123304837

IUPAC2-ethyl-5-methyl-14-[(1-methylcyclohexyl)methyl]-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),3,6,8,10,13,15-heptaene
SMILESCCC12C=CC1(C)c1ccccc1-c1cc(CC3(C)CCCCC3)cc[n+]12
InChIInChI=1S/C26H32N/c1-4-26-16-15-25(26,3)22-11-7-6-10-21(22)23-18-20(12-17-27(23)26)19-24(2)13-8-5-9-14-24/h6-7,10-12,15-18H,4-5,8-9,13-14,19H2,1-3H3/q+1
InChIKeyPUHVTIZFLIZHAT-UHFFFAOYSA-N
MW358.55 g/mol
LogP6.10
Rot. Bonds3

About 2-ethyl-5-methyl-14-[(1-methylcyclohexyl)methyl]-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),3,6,8,10,13,15-heptaene

2-ethyl-5-methyl-14-[(1-methylcyclohexyl)methyl]-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),3,6,8,10,13,15-heptaene (PubChem CID 123304837) has the molecular formula C26H32N+ and a molecular weight of 358.55 g/mol. Its IUPAC name is 2-ethyl-5-methyl-14-[(1-methylcyclohexyl)methyl]-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),3,6,8,10,13,15-heptaene.

Molecular Properties

Compound Name2-ethyl-5-methyl-14-[(1-methylcyclohexyl)methyl]-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),3,6,8,10,13,15-heptaene
PubChem CID123304837
Molecular FormulaC26H32N+
Molecular Weight358.55 g/mol
Exact Mass358.25
IUPAC Name2-ethyl-5-methyl-14-[(1-methylcyclohexyl)methyl]-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),3,6,8,10,13,15-heptaene
SMILESCCC12C=CC1(C)c1ccccc1-c1cc(CC3(C)CCCCC3)cc[n+]12
InChIInChI=1S/C26H32N/c1-4-26-16-15-25(26,3)22-11-7-6-10-21(22)23-18-20(12-17-27(23)26)19-24(2)13-8-5-9-14-24/h6-7,10-12,15-18H,4-5,8-9,13-14,19H2,1-3H3/q+1
InChIKeyPUHVTIZFLIZHAT-UHFFFAOYSA-N
XLogP6.10
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.55
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-ethyl-5-methyl-14-[(1-methylcyclohexyl)methyl]-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),3,6,8,10,13,15-heptaene with MolForge

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Related Compounds

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2-butyl-6,6-diethyl-3'-phenylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]
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CID 87381421
CID 87381421
CID 87381909
CID 87381909
CID 87381647
CID 87381647
CID 87381976
CID 87381976
2-butyl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium
CID 123556563
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
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CID 173068473

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-methyl-14-[(1-methylcyclohexyl)methyl]-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),3,6,8,10,13,15-heptaene?
The IUPAC name of 2-ethyl-5-methyl-14-[(1-methylcyclohexyl)methyl]-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),3,6,8,10,13,15-heptaene (CID 123304837) is 2-ethyl-5-methyl-14-[(1-methylcyclohexyl)methyl]-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),3,6,8,10,13,15-heptaene.
What is the SMILES notation for 2-ethyl-5-methyl-14-[(1-methylcyclohexyl)methyl]-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),3,6,8,10,13,15-heptaene?
The canonical SMILES for 2-ethyl-5-methyl-14-[(1-methylcyclohexyl)methyl]-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),3,6,8,10,13,15-heptaene is CCC12C=CC1(C)c1ccccc1-c1cc(CC3(C)CCCCC3)cc[n+]12.
What is the InChIKey of 2-ethyl-5-methyl-14-[(1-methylcyclohexyl)methyl]-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),3,6,8,10,13,15-heptaene?
The InChIKey is PUHVTIZFLIZHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N/c1-4-26-16-15-25(26,3)22-11-7-6-10-21(22)23-18-20(12-17-27(23)26)19-24(2)13-8-5-9-14-24/h6-7,10-12,15-18H,4-5,8-9,13-14,19H2,1-3H3/q+1.
What are the key properties of 2-ethyl-5-methyl-14-[(1-methylcyclohexyl)methyl]-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),3,6,8,10,13,15-heptaene?
2-ethyl-5-methyl-14-[(1-methylcyclohexyl)methyl]-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),3,6,8,10,13,15-heptaene has a molecular weight of 358.55 g/mol, XLogP of 6.10, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-methyl-14-[(1-methylcyclohexyl)methyl]-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),3,6,8,10,13,15-heptaene is sourced from PubChem (CID 123304837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).