5-[1-[2-(1,3-dioxolan-2-yl)ethyl]-2-[4-hydroxy-3-methyl-4-(9-methyl-3,4,6,7,8,9-hexahydro-2H-quinolizin-5-ium-1-ylidene)but-2-enylidene]-3-methylindol-3-yl]pentyl acetate

C36H51N2O5+ — CID 174019472

IUPAC5-[1-[2-(1,3-dioxolan-2-yl)ethyl]-2-[4-hydroxy-3-methyl-4-(9-methyl-3,4,6,7,8,9-hexahydro-2H-quinolizin-5-ium-1-ylidene)but-2-enylidene]-3-methylindol-3-yl]pentyl acetate
SMILESCC(=O)OCCCCCC1(C)C(=CC=C(C)C(O)=C2CCC[N+]3=C2C(C)CCC3)N(CCC2OCCO2)c2ccccc21
InChIInChI=1S/C36H50N2O5/c1-26-12-10-20-37-21-11-13-29(34(26)37)35(40)27(2)16-17-32-36(4,19-8-5-9-23-41-28(3)39)30-14-6-7-15-31(30)38(32)22-18-33-42-24-25-43-33/h6-7,14-17,26,33H,5,8-13,18-25H2,1-4H3/p+1
InChIKeyARHJMLOGCSCJOB-UHFFFAOYSA-O
MW591.81 g/mol
LogP6.97
Rot. Bonds11

About 5-[1-[2-(1,3-dioxolan-2-yl)ethyl]-2-[4-hydroxy-3-methyl-4-(9-methyl-3,4,6,7,8,9-hexahydro-2H-quinolizin-5-ium-1-ylidene)but-2-enylidene]-3-methylindol-3-yl]pentyl acetate

5-[1-[2-(1,3-dioxolan-2-yl)ethyl]-2-[4-hydroxy-3-methyl-4-(9-methyl-3,4,6,7,8,9-hexahydro-2H-quinolizin-5-ium-1-ylidene)but-2-enylidene]-3-methylindol-3-yl]pentyl acetate (PubChem CID 174019472) has the molecular formula C36H51N2O5+ and a molecular weight of 591.81 g/mol. Its IUPAC name is 5-[1-[2-(1,3-dioxolan-2-yl)ethyl]-2-[4-hydroxy-3-methyl-4-(9-methyl-3,4,6,7,8,9-hexahydro-2H-quinolizin-5-ium-1-ylidene)but-2-enylidene]-3-methylindol-3-yl]pentyl acetate.

Molecular Properties

Compound Name5-[1-[2-(1,3-dioxolan-2-yl)ethyl]-2-[4-hydroxy-3-methyl-4-(9-methyl-3,4,6,7,8,9-hexahydro-2H-quinolizin-5-ium-1-ylidene)but-2-enylidene]-3-methylindol-3-yl]pentyl acetate
PubChem CID174019472
Molecular FormulaC36H51N2O5+
Molecular Weight591.81 g/mol
Exact Mass591.38
IUPAC Name5-[1-[2-(1,3-dioxolan-2-yl)ethyl]-2-[4-hydroxy-3-methyl-4-(9-methyl-3,4,6,7,8,9-hexahydro-2H-quinolizin-5-ium-1-ylidene)but-2-enylidene]-3-methylindol-3-yl]pentyl acetate
SMILESCC(=O)OCCCCCC1(C)C(=CC=C(C)C(O)=C2CCC[N+]3=C2C(C)CCC3)N(CCC2OCCO2)c2ccccc21
InChIInChI=1S/C36H50N2O5/c1-26-12-10-20-37-21-11-13-29(34(26)37)35(40)27(2)16-17-32-36(4,19-8-5-9-23-41-28(3)39)30-14-6-7-15-31(30)38(32)22-18-33-42-24-25-43-33/h6-7,14-17,26,33H,5,8-13,18-25H2,1-4H3/p+1
InChIKeyARHJMLOGCSCJOB-UHFFFAOYSA-O
XLogP6.97
TPSA71.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.81
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-[1-[2-(1,3-dioxolan-2-yl)ethyl]-2-[4-hydroxy-3-methyl-4-(9-methyl-3,4,6,7,8,9-hexahydro-2H-quinolizin-5-ium-1-ylidene)but-2-enylidene]-3-methylindol-3-yl]pentyl acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(1,3-dioxolan-2-yl)ethyl]-2-[4-hydroxy-3-methyl-4-(9-methyl-3,4,6,7,8,9-hexahydro-2H-quinolizin-5-ium-1-ylidene)but-2-enylidene]-3-methylindol-3-yl]pentyl acetate?
The IUPAC name of 5-[1-[2-(1,3-dioxolan-2-yl)ethyl]-2-[4-hydroxy-3-methyl-4-(9-methyl-3,4,6,7,8,9-hexahydro-2H-quinolizin-5-ium-1-ylidene)but-2-enylidene]-3-methylindol-3-yl]pentyl acetate (CID 174019472) is 5-[1-[2-(1,3-dioxolan-2-yl)ethyl]-2-[4-hydroxy-3-methyl-4-(9-methyl-3,4,6,7,8,9-hexahydro-2H-quinolizin-5-ium-1-ylidene)but-2-enylidene]-3-methylindol-3-yl]pentyl acetate.
What is the SMILES notation for 5-[1-[2-(1,3-dioxolan-2-yl)ethyl]-2-[4-hydroxy-3-methyl-4-(9-methyl-3,4,6,7,8,9-hexahydro-2H-quinolizin-5-ium-1-ylidene)but-2-enylidene]-3-methylindol-3-yl]pentyl acetate?
The canonical SMILES for 5-[1-[2-(1,3-dioxolan-2-yl)ethyl]-2-[4-hydroxy-3-methyl-4-(9-methyl-3,4,6,7,8,9-hexahydro-2H-quinolizin-5-ium-1-ylidene)but-2-enylidene]-3-methylindol-3-yl]pentyl acetate is CC(=O)OCCCCCC1(C)C(=CC=C(C)C(O)=C2CCC[N+]3=C2C(C)CCC3)N(CCC2OCCO2)c2ccccc21.
What is the InChIKey of 5-[1-[2-(1,3-dioxolan-2-yl)ethyl]-2-[4-hydroxy-3-methyl-4-(9-methyl-3,4,6,7,8,9-hexahydro-2H-quinolizin-5-ium-1-ylidene)but-2-enylidene]-3-methylindol-3-yl]pentyl acetate?
The InChIKey is ARHJMLOGCSCJOB-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H50N2O5/c1-26-12-10-20-37-21-11-13-29(34(26)37)35(40)27(2)16-17-32-36(4,19-8-5-9-23-41-28(3)39)30-14-6-7-15-31(30)38(32)22-18-33-42-24-25-43-33/h6-7,14-17,26,33H,5,8-13,18-25H2,1-4H3/p+1.
What are the key properties of 5-[1-[2-(1,3-dioxolan-2-yl)ethyl]-2-[4-hydroxy-3-methyl-4-(9-methyl-3,4,6,7,8,9-hexahydro-2H-quinolizin-5-ium-1-ylidene)but-2-enylidene]-3-methylindol-3-yl]pentyl acetate?
5-[1-[2-(1,3-dioxolan-2-yl)ethyl]-2-[4-hydroxy-3-methyl-4-(9-methyl-3,4,6,7,8,9-hexahydro-2H-quinolizin-5-ium-1-ylidene)but-2-enylidene]-3-methylindol-3-yl]pentyl acetate has a molecular weight of 591.81 g/mol, XLogP of 6.97, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(1,3-dioxolan-2-yl)ethyl]-2-[4-hydroxy-3-methyl-4-(9-methyl-3,4,6,7,8,9-hexahydro-2H-quinolizin-5-ium-1-ylidene)but-2-enylidene]-3-methylindol-3-yl]pentyl acetate is sourced from PubChem (CID 174019472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).