(3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-propylpyridin-1-ium-4-yl)methyl]carbamate

C37H59N2O4+ — CID 19015110

IUPAC(3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-propylpyridin-1-ium-4-yl)methyl]carbamate
SMILESCCCCCCCCCCCCCCOc1ccc(COC(=O)N(Cc2cc[n+](CCC)cc2)C(C)=O)cc1C(C)(C)C
InChIInChI=1S/C37H59N2O4/c1-7-9-10-11-12-13-14-15-16-17-18-19-27-42-35-21-20-33(28-34(35)37(4,5)6)30-43-36(41)39(31(3)40)29-32-22-25-38(24-8-2)26-23-32/h20-23,25-26,28H,7-19,24,27,29-30H2,1-6H3/q+1
InChIKeyBCTBXJRALYXGGE-UHFFFAOYSA-N
MW595.89 g/mol
LogP9.45
Rot. Bonds20

About (3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-propylpyridin-1-ium-4-yl)methyl]carbamate

(3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-propylpyridin-1-ium-4-yl)methyl]carbamate (PubChem CID 19015110) has the molecular formula C37H59N2O4+ and a molecular weight of 595.89 g/mol. Its IUPAC name is (3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-propylpyridin-1-ium-4-yl)methyl]carbamate.

Molecular Properties

Compound Name(3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-propylpyridin-1-ium-4-yl)methyl]carbamate
PubChem CID19015110
Molecular FormulaC37H59N2O4+
Molecular Weight595.89 g/mol
Exact Mass595.45
IUPAC Name(3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-propylpyridin-1-ium-4-yl)methyl]carbamate
SMILESCCCCCCCCCCCCCCOc1ccc(COC(=O)N(Cc2cc[n+](CCC)cc2)C(C)=O)cc1C(C)(C)C
InChIInChI=1S/C37H59N2O4/c1-7-9-10-11-12-13-14-15-16-17-18-19-27-42-35-21-20-33(28-34(35)37(4,5)6)30-43-36(41)39(31(3)40)29-32-22-25-38(24-8-2)26-23-32/h20-23,25-26,28H,7-19,24,27,29-30H2,1-6H3/q+1
InChIKeyBCTBXJRALYXGGE-UHFFFAOYSA-N
XLogP9.45
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.89
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-propylpyridin-1-ium-4-yl)methyl]carbamate with MolForge

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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-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-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-ethylpyridin-1-ium-3-yl)methyl]carbamate iodide
CID 19015131
(3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-methylpyridin-1-ium-3-yl)methyl]carbamate
CID 19015122
(3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
CID 19015138
N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide
CID 19014895
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-[(1-ethylpyridin-1-ium-4-yl)methyl]-4-methylbenzenesulfonamide
CID 19015542
2-(3-tert-butyl-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide
CID 19016104

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-propylpyridin-1-ium-4-yl)methyl]carbamate?
The IUPAC name of (3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-propylpyridin-1-ium-4-yl)methyl]carbamate (CID 19015110) is (3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-propylpyridin-1-ium-4-yl)methyl]carbamate.
What is the SMILES notation for (3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-propylpyridin-1-ium-4-yl)methyl]carbamate?
The canonical SMILES for (3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-propylpyridin-1-ium-4-yl)methyl]carbamate is CCCCCCCCCCCCCCOc1ccc(COC(=O)N(Cc2cc[n+](CCC)cc2)C(C)=O)cc1C(C)(C)C.
What is the InChIKey of (3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-propylpyridin-1-ium-4-yl)methyl]carbamate?
The InChIKey is BCTBXJRALYXGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H59N2O4/c1-7-9-10-11-12-13-14-15-16-17-18-19-27-42-35-21-20-33(28-34(35)37(4,5)6)30-43-36(41)39(31(3)40)29-32-22-25-38(24-8-2)26-23-32/h20-23,25-26,28H,7-19,24,27,29-30H2,1-6H3/q+1.
What are the key properties of (3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-propylpyridin-1-ium-4-yl)methyl]carbamate?
(3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-propylpyridin-1-ium-4-yl)methyl]carbamate has a molecular weight of 595.89 g/mol, XLogP of 9.45, 20 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-acetyl-N-[(1-propylpyridin-1-ium-4-yl)methyl]carbamate is sourced from PubChem (CID 19015110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).