(3-tert-butyl-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate iodide

C40H57IN2O4 — CID 19016331

IUPAC(3-tert-butyl-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate iodide
SMILESCCCCCCCCCCCCCCOc1ccc(COC(=O)N(Cc2cc[n+](C)cc2)C(=O)c2ccccc2)cc1C(C)(C)C.[I-]
InChIInChI=1S/C40H57N2O4.HI/c1-6-7-8-9-10-11-12-13-14-15-16-20-29-45-37-24-23-34(30-36(37)40(2,3)4)32-46-39(44)42(31-33-25-27-41(5)28-26-33)38(43)35-21-18-17-19-22-35;/h17-19,21-28,30H,6-16,20,29,31-32H2,1-5H3;1H/q+1;/p-1
InChIKeyAAKMUABNGPMSGV-UHFFFAOYSA-M
MW756.81 g/mol
LogP6.87
Rot. Bonds19

About (3-tert-butyl-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate iodide

(3-tert-butyl-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate iodide (PubChem CID 19016331) has the molecular formula C40H57IN2O4 and a molecular weight of 756.81 g/mol. Its IUPAC name is (3-tert-butyl-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate iodide.

Molecular Properties

Compound Name(3-tert-butyl-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate iodide
PubChem CID19016331
Molecular FormulaC40H57IN2O4
Molecular Weight756.81 g/mol
Exact Mass756.34
IUPAC Name(3-tert-butyl-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate iodide
SMILESCCCCCCCCCCCCCCOc1ccc(COC(=O)N(Cc2cc[n+](C)cc2)C(=O)c2ccccc2)cc1C(C)(C)C.[I-]
InChIInChI=1S/C40H57N2O4.HI/c1-6-7-8-9-10-11-12-13-14-15-16-20-29-45-37-24-23-34(30-36(37)40(2,3)4)32-46-39(44)42(31-33-25-27-41(5)28-26-33)38(43)35-21-18-17-19-22-35;/h17-19,21-28,30H,6-16,20,29,31-32H2,1-5H3;1H/q+1;/p-1
InChIKeyAAKMUABNGPMSGV-UHFFFAOYSA-M
XLogP6.87
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.81
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-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-4-yl)methyl]carbamate
CID 19016094
(3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-propylpyridin-1-ium-4-yl)methyl]carbamate
CID 19015110
(3-methoxy-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]carbamate
CID 19015593
(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-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
CID 19015285
3-tert-butyl-4-decoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide
CID 19015305
N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide iodide
CID 19015469
N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide iodide
CID 19016323
N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide
CID 19014895
(3-chloro-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide
CID 19014898
N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-4-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzenesulfonamide
CID 19014784

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate iodide?
The IUPAC name of (3-tert-butyl-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate iodide (CID 19016331) is (3-tert-butyl-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate iodide.
What is the SMILES notation for (3-tert-butyl-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate iodide?
The canonical SMILES for (3-tert-butyl-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate iodide is CCCCCCCCCCCCCCOc1ccc(COC(=O)N(Cc2cc[n+](C)cc2)C(=O)c2ccccc2)cc1C(C)(C)C.[I-].
What is the InChIKey of (3-tert-butyl-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate iodide?
The InChIKey is AAKMUABNGPMSGV-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H57N2O4.HI/c1-6-7-8-9-10-11-12-13-14-15-16-20-29-45-37-24-23-34(30-36(37)40(2,3)4)32-46-39(44)42(31-33-25-27-41(5)28-26-33)38(43)35-21-18-17-19-22-35;/h17-19,21-28,30H,6-16,20,29,31-32H2,1-5H3;1H/q+1;/p-1.
What are the key properties of (3-tert-butyl-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate iodide?
(3-tert-butyl-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate iodide has a molecular weight of 756.81 g/mol, XLogP of 6.87, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate iodide is sourced from PubChem (CID 19016331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).