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

C32H49N2O5+ — CID 19015122

IUPAC(3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-methylpyridin-1-ium-3-yl)methyl]carbamate
SMILESCCCCCCCCCCCCCCOc1ccc(COC(=O)N(Cc2ccc[n+](C)c2)C(C)=O)cc1OC
InChIInChI=1S/C32H49N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-22-38-30-20-19-28(23-31(30)37-4)26-39-32(36)34(27(2)35)25-29-18-17-21-33(3)24-29/h17-21,23-24H,5-16,22,25-26H2,1-4H3/q+1
InChIKeyLMGXJSMLVJALPK-UHFFFAOYSA-N
MW541.75 g/mol
LogP7.28
Rot. Bonds19

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

(3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-methylpyridin-1-ium-3-yl)methyl]carbamate (PubChem CID 19015122) has the molecular formula C32H49N2O5+ and a molecular weight of 541.75 g/mol. Its IUPAC name is (3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-methylpyridin-1-ium-3-yl)methyl]carbamate.

Molecular Properties

Compound Name(3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-methylpyridin-1-ium-3-yl)methyl]carbamate
PubChem CID19015122
Molecular FormulaC32H49N2O5+
Molecular Weight541.75 g/mol
Exact Mass541.36
IUPAC Name(3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-methylpyridin-1-ium-3-yl)methyl]carbamate
SMILESCCCCCCCCCCCCCCOc1ccc(COC(=O)N(Cc2ccc[n+](C)c2)C(C)=O)cc1OC
InChIInChI=1S/C32H49N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-22-38-30-20-19-28(23-31(30)37-4)26-39-32(36)34(27(2)35)25-29-18-17-21-33(3)24-29/h17-21,23-24H,5-16,22,25-26H2,1-4H3/q+1
InChIKeyLMGXJSMLVJALPK-UHFFFAOYSA-N
XLogP7.28
TPSA68.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.75
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
(3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
CID 19015138
(3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-3-yl)methyl]carbamate iodide
CID 19015262
(3-methoxy-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate
CID 19016094
(3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate
CID 19014946
(3-methoxy-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]carbamate
CID 19015593
(3-chloro-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide
CID 19014898
(3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-propylpyridin-1-ium-4-yl)methyl]carbamate
CID 19015110
4-dodecoxy-3-methoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide
CID 19014684
(3,5-dimethoxy-4-tetradecoxyphenyl)methyl N-(2-methoxybenzoyl)-N-[(1-propylpyridin-1-ium-3-yl)methyl]carbamate iodide
CID 19015353
(3-tert-butyl-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate iodide
CID 19016331
N-(4-hexadecoxy-3-methoxyphenyl)-N-[(1-methylpyridin-1-ium-4-yl)methyl]acetamide
CID 19015917

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-methylpyridin-1-ium-3-yl)methyl]carbamate?
The IUPAC name of (3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-methylpyridin-1-ium-3-yl)methyl]carbamate (CID 19015122) is (3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-methylpyridin-1-ium-3-yl)methyl]carbamate.
What is the SMILES notation for (3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-methylpyridin-1-ium-3-yl)methyl]carbamate?
The canonical SMILES for (3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-methylpyridin-1-ium-3-yl)methyl]carbamate is CCCCCCCCCCCCCCOc1ccc(COC(=O)N(Cc2ccc[n+](C)c2)C(C)=O)cc1OC.
What is the InChIKey of (3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-methylpyridin-1-ium-3-yl)methyl]carbamate?
The InChIKey is LMGXJSMLVJALPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-22-38-30-20-19-28(23-31(30)37-4)26-39-32(36)34(27(2)35)25-29-18-17-21-33(3)24-29/h17-21,23-24H,5-16,22,25-26H2,1-4H3/q+1.
What are the key properties of (3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-methylpyridin-1-ium-3-yl)methyl]carbamate?
(3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-methylpyridin-1-ium-3-yl)methyl]carbamate has a molecular weight of 541.75 g/mol, XLogP of 7.28, 19 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-methylpyridin-1-ium-3-yl)methyl]carbamate is sourced from PubChem (CID 19015122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).