3-[4-[3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium-1-yl]butyl]-1,1-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2,3-dihydrobenzo[e]indol-3-ium

C52H60N4+2 — CID 58664859

IUPAC3-[4-[3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium-1-yl]butyl]-1,1-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2,3-dihydrobenzo[e]indol-3-ium
SMILESCC1(C)C(/C=C/c2ccc(N3CCCC3)cc2)=[N+](CCCC[NH+]2c3ccc4ccccc4c3C(C)(C)C2/C=C/c2ccc(N3CCCC3)cc2)c2ccccc21
InChIInChI=1S/C52H59N4/c1-51(2)45-17-7-8-18-46(45)55(48(51)31-23-39-19-26-42(27-20-39)53-33-9-10-34-53)37-13-14-38-56-47-30-25-41-15-5-6-16-44(41)50(47)52(3,4)49(56)32-24-40-21-28-43(29-22-40)54-35-11-12-36-54/h5-8,15-32,49H,9-14,33-38H2,1-4H3/q+1/p+1/b32-24+
InChIKeyOWXCMUCWZVAHNN-FEZSWGLMSA-O
MW741.08 g/mol
LogP10.50
Rot. Bonds11

About 3-[4-[3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium-1-yl]butyl]-1,1-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2,3-dihydrobenzo[e]indol-3-ium

3-[4-[3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium-1-yl]butyl]-1,1-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2,3-dihydrobenzo[e]indol-3-ium (PubChem CID 58664859) has the molecular formula C52H60N4+2 and a molecular weight of 741.08 g/mol. Its IUPAC name is 3-[4-[3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium-1-yl]butyl]-1,1-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2,3-dihydrobenzo[e]indol-3-ium.

Molecular Properties

Compound Name3-[4-[3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium-1-yl]butyl]-1,1-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2,3-dihydrobenzo[e]indol-3-ium
PubChem CID58664859
Molecular FormulaC52H60N4+2
Molecular Weight741.08 g/mol
Exact Mass740.48
IUPAC Name3-[4-[3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium-1-yl]butyl]-1,1-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2,3-dihydrobenzo[e]indol-3-ium
SMILESCC1(C)C(/C=C/c2ccc(N3CCCC3)cc2)=[N+](CCCC[NH+]2c3ccc4ccccc4c3C(C)(C)C2/C=C/c2ccc(N3CCCC3)cc2)c2ccccc21
InChIInChI=1S/C52H59N4/c1-51(2)45-17-7-8-18-46(45)55(48(51)31-23-39-19-26-42(27-20-39)53-33-9-10-34-53)37-13-14-38-56-47-30-25-41-15-5-6-16-44(41)50(47)52(3,4)49(56)32-24-40-21-28-43(29-22-40)54-35-11-12-36-54/h5-8,15-32,49H,9-14,33-38H2,1-4H3/q+1/p+1/b32-24+
InChIKeyOWXCMUCWZVAHNN-FEZSWGLMSA-O
XLogP10.50
TPSA13.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.08
LogP ≤ 510.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[4-[3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium-1-yl]butyl]-1,1-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2,3-dihydrobenzo[e]indol-3-ium with MolForge

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Related Compounds

1-butyl-3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium
CID 23534262
methyl 4-[3,3-dimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium-1-yl]butane-1-sulfonate
CID 74060203
1,3,3-trimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium iodide
CID 78074147
3,3-dimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[(3,4,5-trifluorophenyl)methyl]indol-1-ium iodide
CID 73164059
CID 173220757
CID 173220757
4-[2-[1-[3-[2-[2-[4-(diethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-N,N-diethylaniline
CID 59383266
(2E)-2-[(E)-3-[1,1-dimethyl-3-(6-methylheptyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(4-methylpentyl)-2,3-dihydrobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1,3-trimethylbenzo[e]indole;(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(4-methylpentyl)-2,3-dihydrobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1,3-trimethylbenzo[e]indole;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(4-methylpentyl)-1,2-dihydroindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1,3,3-trimethylindole;(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(4-methylpentyl)-1,2-dihydroindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3,3-trimethylindole
CID 158922794
4-[(E)-2-(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 153290921
1-ethyl-2-[(E)-2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]-3,3-dimethylindol-1-ium
CID 146012665
4-[(E)-2-[1-[1-[2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-N,N-dihexylaniline
CID 58664873
3-[2-[2-[4-[5-[4-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]phenyl]-1,1-dimethyl-3,4-diphenylsilol-2-yl]phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
CID 123967405
3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium diiodide
CID 160715161

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium-1-yl]butyl]-1,1-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2,3-dihydrobenzo[e]indol-3-ium?
The IUPAC name of 3-[4-[3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium-1-yl]butyl]-1,1-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2,3-dihydrobenzo[e]indol-3-ium (CID 58664859) is 3-[4-[3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium-1-yl]butyl]-1,1-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2,3-dihydrobenzo[e]indol-3-ium.
What is the SMILES notation for 3-[4-[3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium-1-yl]butyl]-1,1-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2,3-dihydrobenzo[e]indol-3-ium?
The canonical SMILES for 3-[4-[3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium-1-yl]butyl]-1,1-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2,3-dihydrobenzo[e]indol-3-ium is CC1(C)C(/C=C/c2ccc(N3CCCC3)cc2)=[N+](CCCC[NH+]2c3ccc4ccccc4c3C(C)(C)C2/C=C/c2ccc(N3CCCC3)cc2)c2ccccc21.
What is the InChIKey of 3-[4-[3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium-1-yl]butyl]-1,1-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2,3-dihydrobenzo[e]indol-3-ium?
The InChIKey is OWXCMUCWZVAHNN-FEZSWGLMSA-O. The full InChI is InChI=1S/C52H59N4/c1-51(2)45-17-7-8-18-46(45)55(48(51)31-23-39-19-26-42(27-20-39)53-33-9-10-34-53)37-13-14-38-56-47-30-25-41-15-5-6-16-44(41)50(47)52(3,4)49(56)32-24-40-21-28-43(29-22-40)54-35-11-12-36-54/h5-8,15-32,49H,9-14,33-38H2,1-4H3/q+1/p+1/b32-24+.
What are the key properties of 3-[4-[3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium-1-yl]butyl]-1,1-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2,3-dihydrobenzo[e]indol-3-ium?
3-[4-[3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium-1-yl]butyl]-1,1-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2,3-dihydrobenzo[e]indol-3-ium has a molecular weight of 741.08 g/mol, XLogP of 10.50, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium-1-yl]butyl]-1,1-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2,3-dihydrobenzo[e]indol-3-ium is sourced from PubChem (CID 58664859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).