2-[1-[1-ethyl-5-(2,2,3-trimethylheptyl)-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]ethyl]-1-azoniacyclobuta-1,4-diene

C30H46N+ — CID 123272027

IUPAC2-[1-[1-ethyl-5-(2,2,3-trimethylheptyl)-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]ethyl]-1-azoniacyclobuta-1,4-diene
SMILESCCCCC(C)C(C)(C)CC1=CC2=C(C(CC)CC2C(C)C2=[N+]=CC2)C2CCCC=C12
InChIInChI=1S/C30H46N/c1-7-9-12-20(3)30(5,6)19-23-18-27-26(21(4)28-15-16-31-28)17-22(8-2)29(27)25-14-11-10-13-24(23)25/h13,16,18,20-22,25-26H,7-12,14-15,17,19H2,1-6H3/q+1
InChIKeySFKYOJYKKUZQAS-UHFFFAOYSA-N
MW420.71 g/mol
LogP7.86
Rot. Bonds9

About 2-[1-[1-ethyl-5-(2,2,3-trimethylheptyl)-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]ethyl]-1-azoniacyclobuta-1,4-diene

2-[1-[1-ethyl-5-(2,2,3-trimethylheptyl)-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]ethyl]-1-azoniacyclobuta-1,4-diene (PubChem CID 123272027) has the molecular formula C30H46N+ and a molecular weight of 420.71 g/mol. Its IUPAC name is 2-[1-[1-ethyl-5-(2,2,3-trimethylheptyl)-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]ethyl]-1-azoniacyclobuta-1,4-diene.

Molecular Properties

Compound Name2-[1-[1-ethyl-5-(2,2,3-trimethylheptyl)-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]ethyl]-1-azoniacyclobuta-1,4-diene
PubChem CID123272027
Molecular FormulaC30H46N+
Molecular Weight420.71 g/mol
Exact Mass420.36
IUPAC Name2-[1-[1-ethyl-5-(2,2,3-trimethylheptyl)-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]ethyl]-1-azoniacyclobuta-1,4-diene
SMILESCCCCC(C)C(C)(C)CC1=CC2=C(C(CC)CC2C(C)C2=[N+]=CC2)C2CCCC=C12
InChIInChI=1S/C30H46N/c1-7-9-12-20(3)30(5,6)19-23-18-27-26(21(4)28-15-16-31-28)17-22(8-2)29(27)25-14-11-10-13-24(23)25/h13,16,18,20-22,25-26H,7-12,14-15,17,19H2,1-6H3/q+1
InChIKeySFKYOJYKKUZQAS-UHFFFAOYSA-N
XLogP7.86
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.71
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 2-[1-[1-ethyl-5-(2,2,3-trimethylheptyl)-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]ethyl]-1-azoniacyclobuta-1,4-diene with MolForge

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Related Compounds

N-[[4-(3,6-dimethylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-5,6,6-triethyl-3,7-dimethyloctan-2-imine
CID 123401859
3-[2,5,5,6-tetramethyl-3-(6-methylcyclohexa-1,5-dien-1-yl)hept-6-en-3-yl]-3a,7a-dihydro-3H-indole
CID 123555378
N-[(Z)-2-methylbut-1-enyl]-1-[2-(3-methylhex-4-en-3-yl)-2,3-dihydronaphthalen-1-yl]propan-1-imine
CID 130178634
N-methyl-2-[6-[1-[6-(2-methylpent-3-en-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexa-1,5-dien-1-yl]propan-1-imine
CID 134201764
(7R)-7-[(4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-3a,5,6,7-tetrahydro-3H-inden-1-yl]-N,2,2-trimethyloctan-3-imine
CID 142232696
(Z)-1-[3-[(3E)-3-ethenylhexa-1,3-dien-2-yl]-4-methylidene-8,8a-dihydro-1H-naphthalen-1-yl]-N-ethylhex-3-en-2-imine
CID 143465565
ethane;(Z)-N-ethyl-2-[7-[1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-3aH-indol-3-yl]but-2-en-1-imine
CID 143756614
2-[(1R)-6-methyl-4-[10-(5-methyl-1,5,6,8a-tetrahydronaphthalen-2-yl)-4,4a-dihydroanthracen-9-yl]cyclohexa-2,4-dien-1-yl]pyrrol-1-ium
CID 170409360
hydron;(2E)-N-methyl-2-[4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]cyclopent-2-en-1-ylidene]ethanimine
CID 101175242
1-N,2-N-ditert-butyl-3-[2-(2-tert-butyl-6,6-dimethylhepta-3,4-dienyl)-3,4,5-trimethylcyclopenta-2,4-dien-1-yl]propane-1,2-diimine
CID 101455051

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-ethyl-5-(2,2,3-trimethylheptyl)-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]ethyl]-1-azoniacyclobuta-1,4-diene?
The IUPAC name of 2-[1-[1-ethyl-5-(2,2,3-trimethylheptyl)-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]ethyl]-1-azoniacyclobuta-1,4-diene (CID 123272027) is 2-[1-[1-ethyl-5-(2,2,3-trimethylheptyl)-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]ethyl]-1-azoniacyclobuta-1,4-diene.
What is the SMILES notation for 2-[1-[1-ethyl-5-(2,2,3-trimethylheptyl)-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]ethyl]-1-azoniacyclobuta-1,4-diene?
The canonical SMILES for 2-[1-[1-ethyl-5-(2,2,3-trimethylheptyl)-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]ethyl]-1-azoniacyclobuta-1,4-diene is CCCCC(C)C(C)(C)CC1=CC2=C(C(CC)CC2C(C)C2=[N+]=CC2)C2CCCC=C12.
What is the InChIKey of 2-[1-[1-ethyl-5-(2,2,3-trimethylheptyl)-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]ethyl]-1-azoniacyclobuta-1,4-diene?
The InChIKey is SFKYOJYKKUZQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N/c1-7-9-12-20(3)30(5,6)19-23-18-27-26(21(4)28-15-16-31-28)17-22(8-2)29(27)25-14-11-10-13-24(23)25/h13,16,18,20-22,25-26H,7-12,14-15,17,19H2,1-6H3/q+1.
What are the key properties of 2-[1-[1-ethyl-5-(2,2,3-trimethylheptyl)-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]ethyl]-1-azoniacyclobuta-1,4-diene?
2-[1-[1-ethyl-5-(2,2,3-trimethylheptyl)-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]ethyl]-1-azoniacyclobuta-1,4-diene has a molecular weight of 420.71 g/mol, XLogP of 7.86, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-ethyl-5-(2,2,3-trimethylheptyl)-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]ethyl]-1-azoniacyclobuta-1,4-diene is sourced from PubChem (CID 123272027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).