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

C40H57IN2O7 — CID 19014638

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

(3,5-dimethoxy-4-tetradecoxyphenyl)methyl N-[(1-ethylpyridin-1-ium-4-yl)methyl]-N-(2-methoxybenzoyl)carbamate iodide (PubChem CID 19014638) has the molecular formula C40H57IN2O7 and a molecular weight of 804.81 g/mol. Its IUPAC name is (3,5-dimethoxy-4-tetradecoxyphenyl)methyl N-[(1-ethylpyridin-1-ium-4-yl)methyl]-N-(2-methoxybenzoyl)carbamate iodide.

Molecular Properties

• Compound Name: (3,5-dimethoxy-4-tetradecoxyphenyl)methyl N-[(1-ethylpyridin-1-ium-4-yl)methyl]-N-(2-methoxybenzoyl)carbamate iodide
• PubChem CID: 19014638
• Molecular Formula: C40H57IN2O7
• Molecular Weight: 804.81 g/mol
• Exact Mass: 804.32
• IUPAC Name: (3,5-dimethoxy-4-tetradecoxyphenyl)methyl N-[(1-ethylpyridin-1-ium-4-yl)methyl]-N-(2-methoxybenzoyl)carbamate iodide
• SMILES: CCCCCCCCCCCCCCOc1c(OC)cc(COC(=O)N(Cc2cc[n+](CC)cc2)C(=O)c2ccccc2OC)cc1OC.[I-]
• InChI: InChI=1S/C40H57N2O7.HI/c1-6-8-9-10-11-12-13-14-15-16-17-20-27-48-38-36(46-4)28-33(29-37(38)47-5)31-49-40(44)42(30-32-23-25-41(7-2)26-24-32)39(43)34-21-18-19-22-35(34)45-3;/h18-19,21-26,28-29H,6-17,20,27,30-31H2,1-5H3;1H/q+1;/p-1
• InChIKey: YXAOMWRTBKTWRZ-UHFFFAOYSA-M
• XLogP: 6.08
• TPSA: 87.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.81
LogP ≤ 5	6.08
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-[(1-ethylpyridin-1-ium-4-yl)methyl]-N-(2-methoxybenzoyl)carbamate iodide?

The IUPAC name of (3,5-dimethoxy-4-tetradecoxyphenyl)methyl N-[(1-ethylpyridin-1-ium-4-yl)methyl]-N-(2-methoxybenzoyl)carbamate iodide (CID 19014638) is (3,5-dimethoxy-4-tetradecoxyphenyl)methyl N-[(1-ethylpyridin-1-ium-4-yl)methyl]-N-(2-methoxybenzoyl)carbamate iodide.

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

The canonical SMILES for (3,5-dimethoxy-4-tetradecoxyphenyl)methyl N-[(1-ethylpyridin-1-ium-4-yl)methyl]-N-(2-methoxybenzoyl)carbamate iodide is CCCCCCCCCCCCCCOc1c(OC)cc(COC(=O)N(Cc2cc[n+](CC)cc2)C(=O)c2ccccc2OC)cc1OC.[I-].

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

The InChIKey is YXAOMWRTBKTWRZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H57N2O7.HI/c1-6-8-9-10-11-12-13-14-15-16-17-20-27-48-38-36(46-4)28-33(29-37(38)47-5)31-49-40(44)42(30-32-23-25-41(7-2)26-24-32)39(43)34-21-18-19-22-35(34)45-3;/h18-19,21-26,28-29H,6-17,20,27,30-31H2,1-5H3;1H/q+1;/p-1.

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

(3,5-dimethoxy-4-tetradecoxyphenyl)methyl N-[(1-ethylpyridin-1-ium-4-yl)methyl]-N-(2-methoxybenzoyl)carbamate iodide has a molecular weight of 804.81 g/mol, XLogP of 6.08, 23 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-[(1-ethylpyridin-1-ium-4-yl)methyl]-N-(2-methoxybenzoyl)carbamate iodide is sourced from PubChem (CID 19014638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).