2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl N-naphthalen-1-ylcarbamate

C31H32BrN4O4+ — CID 22162861

IUPAC2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl N-naphthalen-1-ylcarbamate
SMILESCCC[n+]1cc(Br)cc(C(=O)N(CCC(=O)NCCOC(=O)Nc2cccc3ccccc23)c2ccccc2)c1
InChIInChI=1S/C31H31BrN4O4/c1-2-17-35-21-24(20-25(32)22-35)30(38)36(26-11-4-3-5-12-26)18-15-29(37)33-16-19-40-31(39)34-28-14-8-10-23-9-6-7-13-27(23)28/h3-14,20-22H,2,15-19H2,1H3,(H-,33,34,37,39)/p+1
InChIKeyJRELWPJZZUANNE-UHFFFAOYSA-O
MW604.53 g/mol
LogP5.70
Rot. Bonds11

About 2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl N-naphthalen-1-ylcarbamate

2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl N-naphthalen-1-ylcarbamate (PubChem CID 22162861) has the molecular formula C31H32BrN4O4+ and a molecular weight of 604.53 g/mol. Its IUPAC name is 2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl N-naphthalen-1-ylcarbamate.

Molecular Properties

Compound Name2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl N-naphthalen-1-ylcarbamate
PubChem CID22162861
Molecular FormulaC31H32BrN4O4+
Molecular Weight604.53 g/mol
Exact Mass603.16
IUPAC Name2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl N-naphthalen-1-ylcarbamate
SMILESCCC[n+]1cc(Br)cc(C(=O)N(CCC(=O)NCCOC(=O)Nc2cccc3ccccc23)c2ccccc2)c1
InChIInChI=1S/C31H31BrN4O4/c1-2-17-35-21-24(20-25(32)22-35)30(38)36(26-11-4-3-5-12-26)18-15-29(37)33-16-19-40-31(39)34-28-14-8-10-23-9-6-7-13-27(23)28/h3-14,20-22H,2,15-19H2,1H3,(H-,33,34,37,39)/p+1
InChIKeyJRELWPJZZUANNE-UHFFFAOYSA-O
XLogP5.70
TPSA91.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.53
LogP ≤ 55.70
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl N-naphthalen-1-ylcarbamate?
The IUPAC name of 2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl N-naphthalen-1-ylcarbamate (CID 22162861) is 2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl N-naphthalen-1-ylcarbamate.
What is the SMILES notation for 2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl N-naphthalen-1-ylcarbamate?
The canonical SMILES for 2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl N-naphthalen-1-ylcarbamate is CCC[n+]1cc(Br)cc(C(=O)N(CCC(=O)NCCOC(=O)Nc2cccc3ccccc23)c2ccccc2)c1.
What is the InChIKey of 2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl N-naphthalen-1-ylcarbamate?
The InChIKey is JRELWPJZZUANNE-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H31BrN4O4/c1-2-17-35-21-24(20-25(32)22-35)30(38)36(26-11-4-3-5-12-26)18-15-29(37)33-16-19-40-31(39)34-28-14-8-10-23-9-6-7-13-27(23)28/h3-14,20-22H,2,15-19H2,1H3,(H-,33,34,37,39)/p+1.
What are the key properties of 2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl N-naphthalen-1-ylcarbamate?
2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl N-naphthalen-1-ylcarbamate has a molecular weight of 604.53 g/mol, XLogP of 5.70, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl N-naphthalen-1-ylcarbamate is sourced from PubChem (CID 22162861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).