(3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide

C33H51IN2O5 — CID 19015138

IUPAC(3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
SMILESCCCCCCCCCCCCCCOc1ccc(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)cc1OC.[I-]
InChIInChI=1S/C33H51N2O5.HI/c1-5-7-8-9-10-11-12-13-14-15-16-19-24-39-31-22-21-29(25-32(31)38-4)27-40-33(37)35(28(3)36)26-30-20-17-18-23-34(30)6-2;/h17-18,20-23,25H,5-16,19,24,26-27H2,1-4H3;1H/q+1;/p-1
InChIKeyBNUMRLFVJLHDGF-UHFFFAOYSA-M
MW682.68 g/mol
LogP4.77
Rot. Bonds20

About (3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide

(3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide (PubChem CID 19015138) has the molecular formula C33H51IN2O5 and a molecular weight of 682.68 g/mol. Its IUPAC name is (3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide.

Molecular Properties

Compound Name(3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
PubChem CID19015138
Molecular FormulaC33H51IN2O5
Molecular Weight682.68 g/mol
Exact Mass682.28
IUPAC Name(3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
SMILESCCCCCCCCCCCCCCOc1ccc(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)cc1OC.[I-]
InChIInChI=1S/C33H51N2O5.HI/c1-5-7-8-9-10-11-12-13-14-15-16-19-24-39-31-22-21-29(25-32(31)38-4)27-40-33(37)35(28(3)36)26-30-20-17-18-23-34(30)6-2;/h17-18,20-23,25H,5-16,19,24,26-27H2,1-4H3;1H/q+1;/p-1
InChIKeyBNUMRLFVJLHDGF-UHFFFAOYSA-M
XLogP4.77
TPSA68.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.68
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-3-yl)methyl]carbamate iodide
CID 19015131
icosyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
CID 15724577
docosyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
CID 15724579
(3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-methylpyridin-1-ium-3-yl)methyl]carbamate
CID 19015122
(3-methoxy-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]carbamate
CID 19015593
(3-chloro-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
CID 19015285
N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-3-methoxyphenyl)acetamide iodide
CID 19015837
2-(2-hexadecoxyethoxy)ethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
CID 19886475
N-acetyl-4-hexadecoxy-3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide
CID 19016461
(3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-3-yl)methyl]carbamate iodide
CID 19015262
(3-chloro-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide
CID 19014898
(3-methoxy-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate
CID 19016094

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?
The IUPAC name of (3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide (CID 19015138) is (3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide.
What is the SMILES notation for (3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?
The canonical SMILES for (3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide is CCCCCCCCCCCCCCOc1ccc(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)cc1OC.[I-].
What is the InChIKey of (3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?
The InChIKey is BNUMRLFVJLHDGF-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H51N2O5.HI/c1-5-7-8-9-10-11-12-13-14-15-16-19-24-39-31-22-21-29(25-32(31)38-4)27-40-33(37)35(28(3)36)26-30-20-17-18-23-34(30)6-2;/h17-18,20-23,25H,5-16,19,24,26-27H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?
(3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide has a molecular weight of 682.68 g/mol, XLogP of 4.77, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide is sourced from PubChem (CID 19015138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).