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

C35H55N2O4+ — CID 19014946

IUPAC(3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate
SMILESCCCCCCCCCCCCCCOc1ccc(COC(=O)N(Cc2cc[n+](C)cc2)C(C)=O)cc1C(C)(C)C
InChIInChI=1S/C35H55N2O4/c1-7-8-9-10-11-12-13-14-15-16-17-18-25-40-33-20-19-31(26-32(33)35(3,4)5)28-41-34(39)37(29(2)38)27-30-21-23-36(6)24-22-30/h19-24,26H,7-18,25,27-28H2,1-6H3/q+1
InChIKeyOLRIAKOSNUZFGJ-UHFFFAOYSA-N
MW567.84 g/mol
LogP8.57
Rot. Bonds18

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

(3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate (PubChem CID 19014946) has the molecular formula C35H55N2O4+ and a molecular weight of 567.84 g/mol. Its IUPAC name is (3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate.

Molecular Properties

Compound Name(3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate
PubChem CID19014946
Molecular FormulaC35H55N2O4+
Molecular Weight567.84 g/mol
Exact Mass567.42
IUPAC Name(3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate
SMILESCCCCCCCCCCCCCCOc1ccc(COC(=O)N(Cc2cc[n+](C)cc2)C(C)=O)cc1C(C)(C)C
InChIInChI=1S/C35H55N2O4/c1-7-8-9-10-11-12-13-14-15-16-17-18-25-40-33-20-19-31(26-32(33)35(3,4)5)28-41-34(39)37(29(2)38)27-30-21-23-36(6)24-22-30/h19-24,26H,7-18,25,27-28H2,1-6H3/q+1
InChIKeyOLRIAKOSNUZFGJ-UHFFFAOYSA-N
XLogP8.57
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.84
LogP ≤ 58.57
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'}

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Related Compounds

(3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-propylpyridin-1-ium-4-yl)methyl]carbamate
CID 19015110
(3-tert-butyl-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate iodide
CID 19016331
(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-acetyl-N-[(1-methylpyridin-1-ium-3-yl)methyl]carbamate
CID 19015122
(3-methoxy-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate
CID 19016094
N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-4-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzenesulfonamide
CID 19014784
(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-decoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide
CID 19015305
N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]acetamide iodide
CID 19016065
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-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate?
The IUPAC name of (3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate (CID 19014946) is (3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate.
What is the SMILES notation for (3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate?
The canonical SMILES for (3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate is CCCCCCCCCCCCCCOc1ccc(COC(=O)N(Cc2cc[n+](C)cc2)C(C)=O)cc1C(C)(C)C.
What is the InChIKey of (3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate?
The InChIKey is OLRIAKOSNUZFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55N2O4/c1-7-8-9-10-11-12-13-14-15-16-17-18-25-40-33-20-19-31(26-32(33)35(3,4)5)28-41-34(39)37(29(2)38)27-30-21-23-36(6)24-22-30/h19-24,26H,7-18,25,27-28H2,1-6H3/q+1.
What are the key properties of (3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate?
(3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate has a molecular weight of 567.84 g/mol, XLogP of 8.57, 18 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-methylpyridin-1-ium-4-yl)methyl]carbamate is sourced from PubChem (CID 19014946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).