ethane;2-methyl-1-(6-methylcyclohexa-1,5-dien-1-yl)-4a,8a-dihydroisoquinolin-2-ium

C25H44N+ — CID 145473354

IUPACethane;2-methyl-1-(6-methylcyclohexa-1,5-dien-1-yl)-4a,8a-dihydroisoquinolin-2-ium
SMILESCC.CC.CC.CC.CC1=CCCC=C1C1=[N+](C)C=CC2C=CC=CC12
InChIInChI=1S/C17H20N.4C2H6/c1-13-7-3-5-9-15(13)17-16-10-6-4-8-14(16)11-12-18(17)2;4*1-2/h4,6-12,14,16H,3,5H2,1-2H3;4*1-2H3/q+1;;;;
InChIKeyGKILTPNDODGHSB-UHFFFAOYSA-N
MW358.63 g/mol
LogP7.73
Rot. Bonds1

About ethane;2-methyl-1-(6-methylcyclohexa-1,5-dien-1-yl)-4a,8a-dihydroisoquinolin-2-ium

ethane;2-methyl-1-(6-methylcyclohexa-1,5-dien-1-yl)-4a,8a-dihydroisoquinolin-2-ium (PubChem CID 145473354) has the molecular formula C25H44N+ and a molecular weight of 358.63 g/mol. Its IUPAC name is ethane;2-methyl-1-(6-methylcyclohexa-1,5-dien-1-yl)-4a,8a-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Nameethane;2-methyl-1-(6-methylcyclohexa-1,5-dien-1-yl)-4a,8a-dihydroisoquinolin-2-ium
PubChem CID145473354
Molecular FormulaC25H44N+
Molecular Weight358.63 g/mol
Exact Mass358.35
IUPAC Nameethane;2-methyl-1-(6-methylcyclohexa-1,5-dien-1-yl)-4a,8a-dihydroisoquinolin-2-ium
SMILESCC.CC.CC.CC.CC1=CCCC=C1C1=[N+](C)C=CC2C=CC=CC12
InChIInChI=1S/C17H20N.4C2H6/c1-13-7-3-5-9-15(13)17-16-10-6-4-8-14(16)11-12-18(17)2;4*1-2/h4,6-12,14,16H,3,5H2,1-2H3;4*1-2H3/q+1;;;;
InChIKeyGKILTPNDODGHSB-UHFFFAOYSA-N
XLogP7.73
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.63
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze ethane;2-methyl-1-(6-methylcyclohexa-1,5-dien-1-yl)-4a,8a-dihydroisoquinolin-2-ium with MolForge

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Related Compounds

(4Z)-10-(1-but-1-enyl-2-ethylcyclopropyl)-4-ethylidene-7-fluoro-5,6,6-trimethyl-9,10-dihydrobenzo[h]quinoline
CID 144427813
7-Fluoro-10-(3-fluorohept-4-en-3-yl)-5,6,6-trimethyl-4-propan-2-ylidene-9,10-dihydrobenzo[h]quinoline
CID 144825847
9-Fluoro-5-methyl-4-(3,5,6-trimethylcyclohexa-2,4-dien-1-yl)-4a,5,9,10-tetrahydrobenzo[f]isoquinoline
CID 156544819
(4Z)-10-(1-but-1-enyl-2-ethylcyclopropyl)-4-ethylidene-7-fluoro-5,6,6,8-tetramethyl-9,10-dihydrobenzo[h]quinoline
CID 156706395
(6E,7E)-N-ethenyl-3-ethyl-2-fluoro-8-(2-fluoropropan-2-yl)-2-methyl-6-propylidenedeca-7,9-dien-5-imine
CID 166651414
4-(3,5-Dimethylcyclohex-3-en-1-yl)-7-fluoro-4a,5-dihydrobenzo[f]isoquinoline
CID 166812448
3-Ethyl-6-fluoro-2,4,5,8,8,10,10-heptamethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,6,9(17),12,14-hexaene
CID 166881050
4-[(1E)-5,7-dimethylcycloocta-1,5,7-trien-1-yl]-7-fluoro-10a,10b-dihydrobenzo[f]isoquinoline
CID 173853047
7-Fluoro-10-(3-fluorohex-4-en-3-yl)-5,6,6-trimethyl-4-propan-2-ylidene-9,10-dihydrobenzo[h]quinoline
CID 142512915
7-Fluoro-5,6,6-trimethyl-10-(3-methylhept-4-en-3-yl)-4-propan-2-ylidene-9,10-dihydrobenzo[h]quinoline
CID 145082629
7-Fluoro-5,6,6-trimethyl-10-(3-methylhex-4-en-3-yl)-4-propan-2-ylidene-9,10-dihydrobenzo[h]quinoline
CID 156646889
7-Fluoro-10-hept-4-en-3-yl-5,6,6-trimethyl-4-propan-2-ylidene-9,10-dihydrobenzo[h]quinoline
CID 163388333

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-1-(6-methylcyclohexa-1,5-dien-1-yl)-4a,8a-dihydroisoquinolin-2-ium?
The IUPAC name of ethane;2-methyl-1-(6-methylcyclohexa-1,5-dien-1-yl)-4a,8a-dihydroisoquinolin-2-ium (CID 145473354) is ethane;2-methyl-1-(6-methylcyclohexa-1,5-dien-1-yl)-4a,8a-dihydroisoquinolin-2-ium.
What is the SMILES notation for ethane;2-methyl-1-(6-methylcyclohexa-1,5-dien-1-yl)-4a,8a-dihydroisoquinolin-2-ium?
The canonical SMILES for ethane;2-methyl-1-(6-methylcyclohexa-1,5-dien-1-yl)-4a,8a-dihydroisoquinolin-2-ium is CC.CC.CC.CC.CC1=CCCC=C1C1=[N+](C)C=CC2C=CC=CC12.
What is the InChIKey of ethane;2-methyl-1-(6-methylcyclohexa-1,5-dien-1-yl)-4a,8a-dihydroisoquinolin-2-ium?
The InChIKey is GKILTPNDODGHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N.4C2H6/c1-13-7-3-5-9-15(13)17-16-10-6-4-8-14(16)11-12-18(17)2;4*1-2/h4,6-12,14,16H,3,5H2,1-2H3;4*1-2H3/q+1;;;;.
What are the key properties of ethane;2-methyl-1-(6-methylcyclohexa-1,5-dien-1-yl)-4a,8a-dihydroisoquinolin-2-ium?
ethane;2-methyl-1-(6-methylcyclohexa-1,5-dien-1-yl)-4a,8a-dihydroisoquinolin-2-ium has a molecular weight of 358.63 g/mol, XLogP of 7.73, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-1-(6-methylcyclohexa-1,5-dien-1-yl)-4a,8a-dihydroisoquinolin-2-ium is sourced from PubChem (CID 145473354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).