7-[2-[2-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-[8-(2-methyl-5-phenylphenyl)-3-phenylisoquinolin-5-yl]phenyl]ethyl]-6-ethenyl-2-methyl-6,7-dihydrobenzo[a]quinolizin-5-ium

C62H57N3+2 — CID 175620999

IUPAC7-[2-[2-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-[8-(2-methyl-5-phenylphenyl)-3-phenylisoquinolin-5-yl]phenyl]ethyl]-6-ethenyl-2-methyl-6,7-dihydrobenzo[a]quinolizin-5-ium
SMILESC=CC1C(CCc2ccc(-c3ccc(-c4cc(-c5ccccc5)ccc4C)c4cnc(-c5ccccc5)cc34)cc2-c2cc(C(C)(C)C)cc[n+]2C)c2ccccc2-c2cc(C)cc[n+]21
InChIInChI=1S/C62H57N3/c1-8-59-53(50-21-15-16-22-52(50)61-35-41(2)31-34-65(59)61)28-27-44-25-26-47(37-55(44)60-38-48(62(4,5)6)32-33-64(60)7)49-29-30-51(54-36-46(24-23-42(54)3)43-17-11-9-12-18-43)57-40-63-58(39-56(49)57)45-19-13-10-14-20-45/h8-26,29-40,53,59H,1,27-28H2,2-7H3/q+2
InChIKeyOZTRUUFJVCIRCI-UHFFFAOYSA-N
MW844.16 g/mol
LogP14.72
Rot. Bonds9

About 7-[2-[2-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-[8-(2-methyl-5-phenylphenyl)-3-phenylisoquinolin-5-yl]phenyl]ethyl]-6-ethenyl-2-methyl-6,7-dihydrobenzo[a]quinolizin-5-ium

7-[2-[2-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-[8-(2-methyl-5-phenylphenyl)-3-phenylisoquinolin-5-yl]phenyl]ethyl]-6-ethenyl-2-methyl-6,7-dihydrobenzo[a]quinolizin-5-ium (PubChem CID 175620999) has the molecular formula C62H57N3+2 and a molecular weight of 844.16 g/mol. Its IUPAC name is 7-[2-[2-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-[8-(2-methyl-5-phenylphenyl)-3-phenylisoquinolin-5-yl]phenyl]ethyl]-6-ethenyl-2-methyl-6,7-dihydrobenzo[a]quinolizin-5-ium.

Molecular Properties

Compound Name7-[2-[2-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-[8-(2-methyl-5-phenylphenyl)-3-phenylisoquinolin-5-yl]phenyl]ethyl]-6-ethenyl-2-methyl-6,7-dihydrobenzo[a]quinolizin-5-ium
PubChem CID175620999
Molecular FormulaC62H57N3+2
Molecular Weight844.16 g/mol
Exact Mass843.45
IUPAC Name7-[2-[2-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-[8-(2-methyl-5-phenylphenyl)-3-phenylisoquinolin-5-yl]phenyl]ethyl]-6-ethenyl-2-methyl-6,7-dihydrobenzo[a]quinolizin-5-ium
SMILESC=CC1C(CCc2ccc(-c3ccc(-c4cc(-c5ccccc5)ccc4C)c4cnc(-c5ccccc5)cc34)cc2-c2cc(C(C)(C)C)cc[n+]2C)c2ccccc2-c2cc(C)cc[n+]21
InChIInChI=1S/C62H57N3/c1-8-59-53(50-21-15-16-22-52(50)61-35-41(2)31-34-65(59)61)28-27-44-25-26-47(37-55(44)60-38-48(62(4,5)6)32-33-64(60)7)49-29-30-51(54-36-46(24-23-42(54)3)43-17-11-9-12-18-43)57-40-63-58(39-56(49)57)45-19-13-10-14-20-45/h8-26,29-40,53,59H,1,27-28H2,2-7H3/q+2
InChIKeyOZTRUUFJVCIRCI-UHFFFAOYSA-N
XLogP14.72
TPSA20.65 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.16
LogP ≤ 514.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7-[2-[2-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-[8-(2-methyl-5-phenylphenyl)-3-phenylisoquinolin-5-yl]phenyl]ethyl]-6-ethenyl-2-methyl-6,7-dihydrobenzo[a]quinolizin-5-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

14-ethenyl-24-methyl-5-[5-(4-methyl-2-phenylphenyl)-1-phenylisoquinolin-8-yl]-13,27-diazoniahexacyclo[13.12.0.02,7.08,13.016,21.022,27]heptacosa-2(7),3,5,8,10,12,16,18,20,22(27),23,25-dodecaene
CID 175619513
2-(2-ethenyl-5-phenylphenyl)-1,4-dimethylpyridin-1-ium
CID 174148807
4-tert-butyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 59773314
9-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methylphenyl]-1,8-diphenylcarbazole
CID 167400602
4-(1,8-dideuterio-11-phenyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140861393
3-[2-[2-(6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]phenyl]-2-methyl-[1]benzofuro[3,2-c]pyridin-2-ium
CID 170012555
7-tert-butyl-27-methyl-3-methylidene-12-[8-(2-phenylphenyl)quinolin-5-yl]-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10(15),11,13,19,21,23,25(30),26,28-dodecaene
CID 175620774
1,4-dimethyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium
CID 158624944
2-(1,8-dideuterio-5-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-methyl-4-phenylpyridin-1-ium
CID 140861421
1-methyl-4-(11-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-2-(2-methylphenyl)pyridin-1-ium
CID 140861442
2-(5-benzo[b][1]benzoborol-5-yl-2-methylphenyl)-4-tert-butyl-1-methylpyridin-1-ium
CID 170537769
4-[4-(1-deuterio-3,3,4,4-tetramethylcyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 166563835

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-[8-(2-methyl-5-phenylphenyl)-3-phenylisoquinolin-5-yl]phenyl]ethyl]-6-ethenyl-2-methyl-6,7-dihydrobenzo[a]quinolizin-5-ium?
The IUPAC name of 7-[2-[2-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-[8-(2-methyl-5-phenylphenyl)-3-phenylisoquinolin-5-yl]phenyl]ethyl]-6-ethenyl-2-methyl-6,7-dihydrobenzo[a]quinolizin-5-ium (CID 175620999) is 7-[2-[2-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-[8-(2-methyl-5-phenylphenyl)-3-phenylisoquinolin-5-yl]phenyl]ethyl]-6-ethenyl-2-methyl-6,7-dihydrobenzo[a]quinolizin-5-ium.
What is the SMILES notation for 7-[2-[2-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-[8-(2-methyl-5-phenylphenyl)-3-phenylisoquinolin-5-yl]phenyl]ethyl]-6-ethenyl-2-methyl-6,7-dihydrobenzo[a]quinolizin-5-ium?
The canonical SMILES for 7-[2-[2-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-[8-(2-methyl-5-phenylphenyl)-3-phenylisoquinolin-5-yl]phenyl]ethyl]-6-ethenyl-2-methyl-6,7-dihydrobenzo[a]quinolizin-5-ium is C=CC1C(CCc2ccc(-c3ccc(-c4cc(-c5ccccc5)ccc4C)c4cnc(-c5ccccc5)cc34)cc2-c2cc(C(C)(C)C)cc[n+]2C)c2ccccc2-c2cc(C)cc[n+]21.
What is the InChIKey of 7-[2-[2-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-[8-(2-methyl-5-phenylphenyl)-3-phenylisoquinolin-5-yl]phenyl]ethyl]-6-ethenyl-2-methyl-6,7-dihydrobenzo[a]quinolizin-5-ium?
The InChIKey is OZTRUUFJVCIRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H57N3/c1-8-59-53(50-21-15-16-22-52(50)61-35-41(2)31-34-65(59)61)28-27-44-25-26-47(37-55(44)60-38-48(62(4,5)6)32-33-64(60)7)49-29-30-51(54-36-46(24-23-42(54)3)43-17-11-9-12-18-43)57-40-63-58(39-56(49)57)45-19-13-10-14-20-45/h8-26,29-40,53,59H,1,27-28H2,2-7H3/q+2.
What are the key properties of 7-[2-[2-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-[8-(2-methyl-5-phenylphenyl)-3-phenylisoquinolin-5-yl]phenyl]ethyl]-6-ethenyl-2-methyl-6,7-dihydrobenzo[a]quinolizin-5-ium?
7-[2-[2-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-[8-(2-methyl-5-phenylphenyl)-3-phenylisoquinolin-5-yl]phenyl]ethyl]-6-ethenyl-2-methyl-6,7-dihydrobenzo[a]quinolizin-5-ium has a molecular weight of 844.16 g/mol, XLogP of 14.72, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-[8-(2-methyl-5-phenylphenyl)-3-phenylisoquinolin-5-yl]phenyl]ethyl]-6-ethenyl-2-methyl-6,7-dihydrobenzo[a]quinolizin-5-ium is sourced from PubChem (CID 175620999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).