(3-methoxy-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]carbamate

C37H51N2O5+ — CID 19015593

IUPAC(3-methoxy-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]carbamate
SMILESCCCCCCCCCCCCCCOc1ccc(COC(=O)N(Cc2cccc[n+]2C)C(=O)c2ccccc2)cc1OC
InChIInChI=1S/C37H51N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-20-27-43-34-25-24-31(28-35(34)42-3)30-44-37(41)39(29-33-23-18-19-26-38(33)2)36(40)32-21-16-15-17-22-32/h15-19,21-26,28H,4-14,20,27,29-30H2,1-3H3/q+1
InChIKeyRYJFQGSWLXGJIG-UHFFFAOYSA-N
MW603.82 g/mol
LogP8.58
Rot. Bonds20

About (3-methoxy-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]carbamate

(3-methoxy-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]carbamate (PubChem CID 19015593) has the molecular formula C37H51N2O5+ and a molecular weight of 603.82 g/mol. Its IUPAC name is (3-methoxy-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]carbamate.

Molecular Properties

Compound Name(3-methoxy-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]carbamate
PubChem CID19015593
Molecular FormulaC37H51N2O5+
Molecular Weight603.82 g/mol
Exact Mass603.38
IUPAC Name(3-methoxy-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]carbamate
SMILESCCCCCCCCCCCCCCOc1ccc(COC(=O)N(Cc2cccc[n+]2C)C(=O)c2ccccc2)cc1OC
InChIInChI=1S/C37H51N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-20-27-43-34-25-24-31(28-35(34)42-3)30-44-37(41)39(29-33-23-18-19-26-38(33)2)36(40)32-21-16-15-17-22-32/h15-19,21-26,28H,4-14,20,27,29-30H2,1-3H3/q+1
InChIKeyRYJFQGSWLXGJIG-UHFFFAOYSA-N
XLogP8.58
TPSA68.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.82
LogP ≤ 58.58
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-benzoyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate
CID 19016094
(3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
CID 19015138
(3-chloro-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
CID 19015285
(3-tert-butyl-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate iodide
CID 19016331
(3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-methylpyridin-1-ium-3-yl)methyl]carbamate
CID 19015122
N-[(4-hexadecoxy-3-methoxyphenyl)methyl]-1-methyl-N-phenylpyridin-1-ium-2-carboxamide
CID 19015427
N-acetyl-4-hexadecoxy-3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide
CID 19016461
(3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-3-yl)methyl]carbamate iodide
CID 19015131
N-(2-methoxybenzoyl)-2-methyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]-3-tetradecoxybenzamide
CID 19015486
1-ethyl-N-[(4-hexadecoxy-3-methoxyphenyl)methyl]-N-phenylpyridin-1-ium-2-carboxamide
CID 19015915
2-methoxy-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide
CID 19015137
2-methoxy-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide
CID 19015136

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]carbamate?
The IUPAC name of (3-methoxy-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]carbamate (CID 19015593) is (3-methoxy-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]carbamate.
What is the SMILES notation for (3-methoxy-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]carbamate?
The canonical SMILES for (3-methoxy-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]carbamate is CCCCCCCCCCCCCCOc1ccc(COC(=O)N(Cc2cccc[n+]2C)C(=O)c2ccccc2)cc1OC.
What is the InChIKey of (3-methoxy-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]carbamate?
The InChIKey is RYJFQGSWLXGJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-20-27-43-34-25-24-31(28-35(34)42-3)30-44-37(41)39(29-33-23-18-19-26-38(33)2)36(40)32-21-16-15-17-22-32/h15-19,21-26,28H,4-14,20,27,29-30H2,1-3H3/q+1.
What are the key properties of (3-methoxy-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]carbamate?
(3-methoxy-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]carbamate has a molecular weight of 603.82 g/mol, XLogP of 8.58, 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-benzoyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]carbamate is sourced from PubChem (CID 19015593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).