11-[4-[5-[2,5-dimethyl-4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]pentyl]-2,5-dimethylphenyl]-6',6'-diethyl-10-fluoro-2',3'-dimethylspiro[isoindolo[1,2-a]isoquinolin-7-ium-8,5'-isoquinolino[1,2-a]isoquinolin-7-ium]

C72H71FN3+3 — CID 123149746

IUPAC11-[4-[5-[2,5-dimethyl-4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]pentyl]-2,5-dimethylphenyl]-6',6'-diethyl-10-fluoro-2',3'-dimethylspiro[isoindolo[1,2-a]isoquinolin-7-ium-8,5'-isoquinolino[1,2-a]isoquinolin-7-ium]
SMILESCCC1(CC)[n+]2ccc3ccccc3c2-c2cc(C)c(C)cc2C12c1cc(F)c(-c3cc(C)c(CCCCCc4cc(C)c(-c5ccc(C)c(-c6cccc[n+]6C)c5)cc4C)cc3C)cc1-c1c3ccccc3cc[n+]12
InChIInChI=1S/C72H71FN3/c1-11-71(12-2)72(65-41-47(5)46(4)38-63(65)69-57-26-18-16-22-52(57)31-34-75(69)71)66-44-67(73)62(43-64(66)70-58-27-19-17-23-53(58)32-35-76(70)72)60-40-49(7)55(37-51(60)9)25-15-13-14-24-54-36-50(8)59(39-48(54)6)56-30-29-45(3)61(42-56)68-28-20-21-33-74(68)10/h16-23,26-44H,11-15,24-25H2,1-10H3/q+3
InChIKeyABNLUCMSDCMGFA-UHFFFAOYSA-N
MW997.38 g/mol
LogP16.62
Rot. Bonds11

About 11-[4-[5-[2,5-dimethyl-4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]pentyl]-2,5-dimethylphenyl]-6',6'-diethyl-10-fluoro-2',3'-dimethylspiro[isoindolo[1,2-a]isoquinolin-7-ium-8,5'-isoquinolino[1,2-a]isoquinolin-7-ium]

11-[4-[5-[2,5-dimethyl-4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]pentyl]-2,5-dimethylphenyl]-6',6'-diethyl-10-fluoro-2',3'-dimethylspiro[isoindolo[1,2-a]isoquinolin-7-ium-8,5'-isoquinolino[1,2-a]isoquinolin-7-ium] (PubChem CID 123149746) has the molecular formula C72H71FN3+3 and a molecular weight of 997.38 g/mol. Its IUPAC name is 11-[4-[5-[2,5-dimethyl-4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]pentyl]-2,5-dimethylphenyl]-6',6'-diethyl-10-fluoro-2',3'-dimethylspiro[isoindolo[1,2-a]isoquinolin-7-ium-8,5'-isoquinolino[1,2-a]isoquinolin-7-ium].

Molecular Properties

Compound Name11-[4-[5-[2,5-dimethyl-4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]pentyl]-2,5-dimethylphenyl]-6',6'-diethyl-10-fluoro-2',3'-dimethylspiro[isoindolo[1,2-a]isoquinolin-7-ium-8,5'-isoquinolino[1,2-a]isoquinolin-7-ium]
PubChem CID123149746
Molecular FormulaC72H71FN3+3
Molecular Weight997.38 g/mol
Exact Mass996.56
IUPAC Name11-[4-[5-[2,5-dimethyl-4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]pentyl]-2,5-dimethylphenyl]-6',6'-diethyl-10-fluoro-2',3'-dimethylspiro[isoindolo[1,2-a]isoquinolin-7-ium-8,5'-isoquinolino[1,2-a]isoquinolin-7-ium]
SMILESCCC1(CC)[n+]2ccc3ccccc3c2-c2cc(C)c(C)cc2C12c1cc(F)c(-c3cc(C)c(CCCCCc4cc(C)c(-c5ccc(C)c(-c6cccc[n+]6C)c5)cc4C)cc3C)cc1-c1c3ccccc3cc[n+]12
InChIInChI=1S/C72H71FN3/c1-11-71(12-2)72(65-41-47(5)46(4)38-63(65)69-57-26-18-16-22-52(57)31-34-75(69)71)66-44-67(73)62(43-64(66)70-58-27-19-17-23-53(58)32-35-76(70)72)60-40-49(7)55(37-51(60)9)25-15-13-14-24-54-36-50(8)59(39-48(54)6)56-30-29-45(3)61(42-56)68-28-20-21-33-74(68)10/h16-23,26-44H,11-15,24-25H2,1-10H3/q+3
InChIKeyABNLUCMSDCMGFA-UHFFFAOYSA-N
XLogP16.62
TPSA11.64 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.38
LogP ≤ 516.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 11-[4-[5-[2,5-dimethyl-4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]pentyl]-2,5-dimethylphenyl]-6',6'-diethyl-10-fluoro-2',3'-dimethylspiro[isoindolo[1,2-a]isoquinolin-7-ium-8,5'-isoquinolino[1,2-a]isoquinolin-7-ium] with MolForge

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Related Compounds

8-fluoro-5-(4-fluorophenyl)-2-(4-quinolin-4-ylbutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
CID 13900391
2-[5-[2,4,5-Tris(5-isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium tetrabromide
CID 44159419
4-(3,3-Dimethyl-6-(4-pyridinyl)-2,3-dihydro-1H-indol-1-yl)-7-fluoro-3-methyl-2-(2-pyridinyl)quinoline
CID 50940108
Benzo(g)quinoline, 4,4'-(1,3-propanediyldi-4,1-piperazinediyl)bis-
CID 157284
Benzo(g)quinoline, 4,4'-(1,2-ethanediyldi-4,1-piperazinediyl)bis-
CID 3951536
2-Methyl-1-[[3-[(2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide
CID 23630694
Isoquinolinium, 2,2a(2),2a(2)a(2)-(1,3,5-benzenetriyltri-5,1-pentanediyl)tris-, bromide (1:3)
CID 23729447
2-(5,11-dimethylpyrido[4,3-b]carbazol-6-yl)-N,N-diethylethanamine
CID 44275802
5,11-Dimethyl-6-(2-piperidin-1-ylethyl)pyrido[4,3-b]carbazole
CID 44275816
Isoquinolinium, 1,1a(2)-[1,4-phenylenebis(methylene)]bis[2-methyl-8-(1-methylethyl)-, iodide (1:2)
CID 57390845
2-Methyl-1-[[3-[(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-8-propan-2-ylisoquinolin-2-ium diiodide
CID 57401348
9-(Naphthalen-2-ylmethyl)-1-pyridin-2-ylpyrido[3,4-b]indole
CID 147630103

Frequently Asked Questions

What is the IUPAC name of 11-[4-[5-[2,5-dimethyl-4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]pentyl]-2,5-dimethylphenyl]-6',6'-diethyl-10-fluoro-2',3'-dimethylspiro[isoindolo[1,2-a]isoquinolin-7-ium-8,5'-isoquinolino[1,2-a]isoquinolin-7-ium]?
The IUPAC name of 11-[4-[5-[2,5-dimethyl-4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]pentyl]-2,5-dimethylphenyl]-6',6'-diethyl-10-fluoro-2',3'-dimethylspiro[isoindolo[1,2-a]isoquinolin-7-ium-8,5'-isoquinolino[1,2-a]isoquinolin-7-ium] (CID 123149746) is 11-[4-[5-[2,5-dimethyl-4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]pentyl]-2,5-dimethylphenyl]-6',6'-diethyl-10-fluoro-2',3'-dimethylspiro[isoindolo[1,2-a]isoquinolin-7-ium-8,5'-isoquinolino[1,2-a]isoquinolin-7-ium].
What is the SMILES notation for 11-[4-[5-[2,5-dimethyl-4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]pentyl]-2,5-dimethylphenyl]-6',6'-diethyl-10-fluoro-2',3'-dimethylspiro[isoindolo[1,2-a]isoquinolin-7-ium-8,5'-isoquinolino[1,2-a]isoquinolin-7-ium]?
The canonical SMILES for 11-[4-[5-[2,5-dimethyl-4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]pentyl]-2,5-dimethylphenyl]-6',6'-diethyl-10-fluoro-2',3'-dimethylspiro[isoindolo[1,2-a]isoquinolin-7-ium-8,5'-isoquinolino[1,2-a]isoquinolin-7-ium] is CCC1(CC)[n+]2ccc3ccccc3c2-c2cc(C)c(C)cc2C12c1cc(F)c(-c3cc(C)c(CCCCCc4cc(C)c(-c5ccc(C)c(-c6cccc[n+]6C)c5)cc4C)cc3C)cc1-c1c3ccccc3cc[n+]12.
What is the InChIKey of 11-[4-[5-[2,5-dimethyl-4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]pentyl]-2,5-dimethylphenyl]-6',6'-diethyl-10-fluoro-2',3'-dimethylspiro[isoindolo[1,2-a]isoquinolin-7-ium-8,5'-isoquinolino[1,2-a]isoquinolin-7-ium]?
The InChIKey is ABNLUCMSDCMGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H71FN3/c1-11-71(12-2)72(65-41-47(5)46(4)38-63(65)69-57-26-18-16-22-52(57)31-34-75(69)71)66-44-67(73)62(43-64(66)70-58-27-19-17-23-53(58)32-35-76(70)72)60-40-49(7)55(37-51(60)9)25-15-13-14-24-54-36-50(8)59(39-48(54)6)56-30-29-45(3)61(42-56)68-28-20-21-33-74(68)10/h16-23,26-44H,11-15,24-25H2,1-10H3/q+3.
What are the key properties of 11-[4-[5-[2,5-dimethyl-4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]pentyl]-2,5-dimethylphenyl]-6',6'-diethyl-10-fluoro-2',3'-dimethylspiro[isoindolo[1,2-a]isoquinolin-7-ium-8,5'-isoquinolino[1,2-a]isoquinolin-7-ium]?
11-[4-[5-[2,5-dimethyl-4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]pentyl]-2,5-dimethylphenyl]-6',6'-diethyl-10-fluoro-2',3'-dimethylspiro[isoindolo[1,2-a]isoquinolin-7-ium-8,5'-isoquinolino[1,2-a]isoquinolin-7-ium] has a molecular weight of 997.38 g/mol, XLogP of 16.62, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[5-[2,5-dimethyl-4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]pentyl]-2,5-dimethylphenyl]-6',6'-diethyl-10-fluoro-2',3'-dimethylspiro[isoindolo[1,2-a]isoquinolin-7-ium-8,5'-isoquinolino[1,2-a]isoquinolin-7-ium] is sourced from PubChem (CID 123149746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).