2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl N-butyl-N-(2-naphthalen-1-yloxyethyl)carbamate

C28H35BrN3O4+ — CID 22162875

IUPAC2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl N-butyl-N-(2-naphthalen-1-yloxyethyl)carbamate
SMILESCCCCN(CCOc1cccc2ccccc12)C(=O)OCCNC(=O)c1cc(Br)c[n+](CCC)c1
InChIInChI=1S/C28H34BrN3O4/c1-3-5-15-32(16-18-35-26-12-8-10-22-9-6-7-11-25(22)26)28(34)36-17-13-30-27(33)23-19-24(29)21-31(20-23)14-4-2/h6-12,19-21H,3-5,13-18H2,1-2H3/p+1
InChIKeyRDQSONRDSAAQSX-UHFFFAOYSA-O
MW557.51 g/mol
LogP5.35
Rot. Bonds13

About 2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl N-butyl-N-(2-naphthalen-1-yloxyethyl)carbamate

2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl N-butyl-N-(2-naphthalen-1-yloxyethyl)carbamate (PubChem CID 22162875) has the molecular formula C28H35BrN3O4+ and a molecular weight of 557.51 g/mol. Its IUPAC name is 2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl N-butyl-N-(2-naphthalen-1-yloxyethyl)carbamate.

Molecular Properties

Compound Name2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl N-butyl-N-(2-naphthalen-1-yloxyethyl)carbamate
PubChem CID22162875
Molecular FormulaC28H35BrN3O4+
Molecular Weight557.51 g/mol
Exact Mass556.18
IUPAC Name2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl N-butyl-N-(2-naphthalen-1-yloxyethyl)carbamate
SMILESCCCCN(CCOc1cccc2ccccc12)C(=O)OCCNC(=O)c1cc(Br)c[n+](CCC)c1
InChIInChI=1S/C28H34BrN3O4/c1-3-5-15-32(16-18-35-26-12-8-10-22-9-6-7-11-25(22)26)28(34)36-17-13-30-27(33)23-19-24(29)21-31(20-23)14-4-2/h6-12,19-21H,3-5,13-18H2,1-2H3/p+1
InChIKeyRDQSONRDSAAQSX-UHFFFAOYSA-O
XLogP5.35
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.51
LogP ≤ 55.35
H-Bond Donors ≤ 51
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 2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl N-butyl-N-(2-naphthalen-1-yloxyethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-N-(2-naphthalen-1-yloxyethyl)benzamide
CID 19174691
2-(N-(5-bromo-1-ethylpyridin-1-ium-3-carbonyl)anilino)ethyl N-(2-naphthalen-1-yloxyethyl)carbamate
CID 15101215
2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl N-naphthalen-1-ylcarbamate
CID 22162861
butyl N-(2-naphthalen-1-yloxyethyl)carbamate
CID 19174706
3,4,5-trimethoxy-N-(2-naphthalen-1-yloxyethyl)benzamide
CID 19174588
3-methoxy-N-(2-naphthalen-1-yloxyethyl)benzamide
CID 19174692
3-(methanesulfonamido)-N-(2-naphthalen-1-yloxyethyl)benzamide
CID 94559214
2-[2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)ethoxy]ethoxy]ethyl N-naphthalen-1-ylcarbamate chloride
CID 67869448
1-butoxynaphthalene
CID 13262700
N-(2-amino-2-oxoethyl)-3-bromo-N-butylbenzamide
CID 60766751
3-bromo-N-[2-(2,3-dimethylphenoxy)ethyl]benzamide
CID 113100932
N-(2-naphthalen-1-yloxyethyl)-1H-pyrazole-5-carboxamide
CID 71939309

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl N-butyl-N-(2-naphthalen-1-yloxyethyl)carbamate?
The IUPAC name of 2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl N-butyl-N-(2-naphthalen-1-yloxyethyl)carbamate (CID 22162875) is 2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl N-butyl-N-(2-naphthalen-1-yloxyethyl)carbamate.
What is the SMILES notation for 2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl N-butyl-N-(2-naphthalen-1-yloxyethyl)carbamate?
The canonical SMILES for 2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl N-butyl-N-(2-naphthalen-1-yloxyethyl)carbamate is CCCCN(CCOc1cccc2ccccc12)C(=O)OCCNC(=O)c1cc(Br)c[n+](CCC)c1.
What is the InChIKey of 2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl N-butyl-N-(2-naphthalen-1-yloxyethyl)carbamate?
The InChIKey is RDQSONRDSAAQSX-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H34BrN3O4/c1-3-5-15-32(16-18-35-26-12-8-10-22-9-6-7-11-25(22)26)28(34)36-17-13-30-27(33)23-19-24(29)21-31(20-23)14-4-2/h6-12,19-21H,3-5,13-18H2,1-2H3/p+1.
What are the key properties of 2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl N-butyl-N-(2-naphthalen-1-yloxyethyl)carbamate?
2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl N-butyl-N-(2-naphthalen-1-yloxyethyl)carbamate has a molecular weight of 557.51 g/mol, XLogP of 5.35, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl N-butyl-N-(2-naphthalen-1-yloxyethyl)carbamate is sourced from PubChem (CID 22162875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).