(3,5-dimethoxy-4-tetradecoxyphenyl)methyl N-(2-methoxybenzoyl)-N-[(1-propylpyridin-1-ium-3-yl)methyl]carbamate iodide

C41H59IN2O7 — CID 19015353

About (3,5-dimethoxy-4-tetradecoxyphenyl)methyl N-(2-methoxybenzoyl)-N-[(1-propylpyridin-1-ium-3-yl)methyl]carbamate iodide

(3,5-dimethoxy-4-tetradecoxyphenyl)methyl N-(2-methoxybenzoyl)-N-[(1-propylpyridin-1-ium-3-yl)methyl]carbamate iodide (PubChem CID 19015353) has the molecular formula C41H59IN2O7 and a molecular weight of 818.83 g/mol. Its IUPAC name is (3,5-dimethoxy-4-tetradecoxyphenyl)methyl N-(2-methoxybenzoyl)-N-[(1-propylpyridin-1-ium-3-yl)methyl]carbamate iodide.

Molecular Properties

• Compound Name: (3,5-dimethoxy-4-tetradecoxyphenyl)methyl N-(2-methoxybenzoyl)-N-[(1-propylpyridin-1-ium-3-yl)methyl]carbamate iodide
• PubChem CID: 19015353
• Molecular Formula: C41H59IN2O7
• Molecular Weight: 818.83 g/mol
• Exact Mass: 818.34
• IUPAC Name: (3,5-dimethoxy-4-tetradecoxyphenyl)methyl N-(2-methoxybenzoyl)-N-[(1-propylpyridin-1-ium-3-yl)methyl]carbamate iodide
• SMILES: CCCCCCCCCCCCCCOc1c(OC)cc(COC(=O)N(Cc2ccc[n+](CCC)c2)C(=O)c2ccccc2OC)cc1OC.[I-]
• InChI: InChI=1S/C41H59N2O7.HI/c1-6-8-9-10-11-12-13-14-15-16-17-20-27-49-39-37(47-4)28-34(29-38(39)48-5)32-50-41(45)43(31-33-22-21-26-42(30-33)25-7-2)40(44)35-23-18-19-24-36(35)46-3;/h18-19,21-24,26,28-30H,6-17,20,25,27,31-32H2,1-5H3;1H/q+1;/p-1
• InChIKey: CIGNXXACPTYFFN-UHFFFAOYSA-M
• XLogP: 6.47
• TPSA: 87.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.83
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxy-4-tetradecoxyphenyl)methyl N-(2-methoxybenzoyl)-N-[(1-propylpyridin-1-ium-3-yl)methyl]carbamate iodide?

The IUPAC name of (3,5-dimethoxy-4-tetradecoxyphenyl)methyl N-(2-methoxybenzoyl)-N-[(1-propylpyridin-1-ium-3-yl)methyl]carbamate iodide (CID 19015353) is (3,5-dimethoxy-4-tetradecoxyphenyl)methyl N-(2-methoxybenzoyl)-N-[(1-propylpyridin-1-ium-3-yl)methyl]carbamate iodide.

What is the SMILES notation for (3,5-dimethoxy-4-tetradecoxyphenyl)methyl N-(2-methoxybenzoyl)-N-[(1-propylpyridin-1-ium-3-yl)methyl]carbamate iodide?

The canonical SMILES for (3,5-dimethoxy-4-tetradecoxyphenyl)methyl N-(2-methoxybenzoyl)-N-[(1-propylpyridin-1-ium-3-yl)methyl]carbamate iodide is CCCCCCCCCCCCCCOc1c(OC)cc(COC(=O)N(Cc2ccc[n+](CCC)c2)C(=O)c2ccccc2OC)cc1OC.[I-].

What is the InChIKey of (3,5-dimethoxy-4-tetradecoxyphenyl)methyl N-(2-methoxybenzoyl)-N-[(1-propylpyridin-1-ium-3-yl)methyl]carbamate iodide?

The InChIKey is CIGNXXACPTYFFN-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H59N2O7.HI/c1-6-8-9-10-11-12-13-14-15-16-17-20-27-49-39-37(47-4)28-34(29-38(39)48-5)32-50-41(45)43(31-33-22-21-26-42(30-33)25-7-2)40(44)35-23-18-19-24-36(35)46-3;/h18-19,21-24,26,28-30H,6-17,20,25,27,31-32H2,1-5H3;1H/q+1;/p-1.

What are the key properties of (3,5-dimethoxy-4-tetradecoxyphenyl)methyl N-(2-methoxybenzoyl)-N-[(1-propylpyridin-1-ium-3-yl)methyl]carbamate iodide?

(3,5-dimethoxy-4-tetradecoxyphenyl)methyl N-(2-methoxybenzoyl)-N-[(1-propylpyridin-1-ium-3-yl)methyl]carbamate iodide has a molecular weight of 818.83 g/mol, XLogP of 6.47, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-dimethoxy-4-tetradecoxyphenyl)methyl N-(2-methoxybenzoyl)-N-[(1-propylpyridin-1-ium-3-yl)methyl]carbamate iodide is sourced from PubChem (CID 19015353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).