N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide

C38H55N2O2+ — CID 19014895

IUPACN-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide
SMILESCCCCCCCCCCCCOc1ccc(CN(C(=O)c2ccc[n+](CCC)c2)c2ccccc2)cc1C(C)(C)C
InChIInChI=1S/C38H55N2O2/c1-6-8-9-10-11-12-13-14-15-19-28-42-36-25-24-32(29-35(36)38(3,4)5)30-40(34-22-17-16-18-23-34)37(41)33-21-20-27-39(31-33)26-7-2/h16-18,20-25,27,29,31H,6-15,19,26,28,30H2,1-5H3/q+1
InChIKeyHDOXGZAXJIBGOI-UHFFFAOYSA-N
MW571.87 g/mol
LogP9.83
Rot. Bonds18

About N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide

N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide (PubChem CID 19014895) has the molecular formula C38H55N2O2+ and a molecular weight of 571.87 g/mol. Its IUPAC name is N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide
PubChem CID19014895
Molecular FormulaC38H55N2O2+
Molecular Weight571.87 g/mol
Exact Mass571.43
IUPAC NameN-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide
SMILESCCCCCCCCCCCCOc1ccc(CN(C(=O)c2ccc[n+](CCC)c2)c2ccccc2)cc1C(C)(C)C
InChIInChI=1S/C38H55N2O2/c1-6-8-9-10-11-12-13-14-15-19-28-42-36-25-24-32(29-35(36)38(3,4)5)30-40(34-22-17-16-18-23-34)37(41)33-21-20-27-39(31-33)26-7-2/h16-18,20-25,27,29,31H,6-15,19,26,28,30H2,1-5H3/q+1
InChIKeyHDOXGZAXJIBGOI-UHFFFAOYSA-N
XLogP9.83
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.87
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide?
The IUPAC name of N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide (CID 19014895) is N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide?
The canonical SMILES for N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide is CCCCCCCCCCCCOc1ccc(CN(C(=O)c2ccc[n+](CCC)c2)c2ccccc2)cc1C(C)(C)C.
What is the InChIKey of N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide?
The InChIKey is HDOXGZAXJIBGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55N2O2/c1-6-8-9-10-11-12-13-14-15-19-28-42-36-25-24-32(29-35(36)38(3,4)5)30-40(34-22-17-16-18-23-34)37(41)33-21-20-27-39(31-33)26-7-2/h16-18,20-25,27,29,31H,6-15,19,26,28,30H2,1-5H3/q+1.
What are the key properties of N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide?
N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide has a molecular weight of 571.87 g/mol, XLogP of 9.83, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide is sourced from PubChem (CID 19014895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).