2-[[3-(4-chlorophenyl)-4-methoxyphenyl]methyl-decanoylamino]ethyl-trimethylazanium iodide

C29H44ClIN2O2 — CID 73213009

IUPAC2-[[3-(4-chlorophenyl)-4-methoxyphenyl]methyl-decanoylamino]ethyl-trimethylazanium iodide
SMILESCCCCCCCCCC(=O)N(CC[N+](C)(C)C)Cc1ccc(OC)c(-c2ccc(Cl)cc2)c1.[I-]
InChIInChI=1S/C29H44ClN2O2.HI/c1-6-7-8-9-10-11-12-13-29(33)31(20-21-32(2,3)4)23-24-14-19-28(34-5)27(22-24)25-15-17-26(30)18-16-25;/h14-19,22H,6-13,20-21,23H2,1-5H3;1H/q+1;/p-1
InChIKeySVHMTCKRQBCPBO-UHFFFAOYSA-M
MW615.04 g/mol
LogP4.20
Rot. Bonds15

About 2-[[3-(4-chlorophenyl)-4-methoxyphenyl]methyl-decanoylamino]ethyl-trimethylazanium iodide

2-[[3-(4-chlorophenyl)-4-methoxyphenyl]methyl-decanoylamino]ethyl-trimethylazanium iodide (PubChem CID 73213009) has the molecular formula C29H44ClIN2O2 and a molecular weight of 615.04 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-4-methoxyphenyl]methyl-decanoylamino]ethyl-trimethylazanium iodide.

Molecular Properties

Compound Name2-[[3-(4-chlorophenyl)-4-methoxyphenyl]methyl-decanoylamino]ethyl-trimethylazanium iodide
PubChem CID73213009
Molecular FormulaC29H44ClIN2O2
Molecular Weight615.04 g/mol
Exact Mass614.21
IUPAC Name2-[[3-(4-chlorophenyl)-4-methoxyphenyl]methyl-decanoylamino]ethyl-trimethylazanium iodide
SMILESCCCCCCCCCC(=O)N(CC[N+](C)(C)C)Cc1ccc(OC)c(-c2ccc(Cl)cc2)c1.[I-]
InChIInChI=1S/C29H44ClN2O2.HI/c1-6-7-8-9-10-11-12-13-29(33)31(20-21-32(2,3)4)23-24-14-19-28(34-5)27(22-24)25-15-17-26(30)18-16-25;/h14-19,22H,6-13,20-21,23H2,1-5H3;1H/q+1;/p-1
InChIKeySVHMTCKRQBCPBO-UHFFFAOYSA-M
XLogP4.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.04
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[[3-(4-chlorophenyl)-4-methoxyphenyl]methyl-decanoylamino]ethyl-trimethylazanium iodide 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 2-[[3-(4-chlorophenyl)-4-methoxyphenyl]methyl-decanoylamino]ethyl-trimethylazanium iodide?
The IUPAC name of 2-[[3-(4-chlorophenyl)-4-methoxyphenyl]methyl-decanoylamino]ethyl-trimethylazanium iodide (CID 73213009) is 2-[[3-(4-chlorophenyl)-4-methoxyphenyl]methyl-decanoylamino]ethyl-trimethylazanium iodide.
What is the SMILES notation for 2-[[3-(4-chlorophenyl)-4-methoxyphenyl]methyl-decanoylamino]ethyl-trimethylazanium iodide?
The canonical SMILES for 2-[[3-(4-chlorophenyl)-4-methoxyphenyl]methyl-decanoylamino]ethyl-trimethylazanium iodide is CCCCCCCCCC(=O)N(CC[N+](C)(C)C)Cc1ccc(OC)c(-c2ccc(Cl)cc2)c1.[I-].
What is the InChIKey of 2-[[3-(4-chlorophenyl)-4-methoxyphenyl]methyl-decanoylamino]ethyl-trimethylazanium iodide?
The InChIKey is SVHMTCKRQBCPBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H44ClN2O2.HI/c1-6-7-8-9-10-11-12-13-29(33)31(20-21-32(2,3)4)23-24-14-19-28(34-5)27(22-24)25-15-17-26(30)18-16-25;/h14-19,22H,6-13,20-21,23H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 2-[[3-(4-chlorophenyl)-4-methoxyphenyl]methyl-decanoylamino]ethyl-trimethylazanium iodide?
2-[[3-(4-chlorophenyl)-4-methoxyphenyl]methyl-decanoylamino]ethyl-trimethylazanium iodide has a molecular weight of 615.04 g/mol, XLogP of 4.20, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chlorophenyl)-4-methoxyphenyl]methyl-decanoylamino]ethyl-trimethylazanium iodide is sourced from PubChem (CID 73213009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).