1-[2-[4-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]phenyl]ethoxycarbonylamino]ethyl N-dodecan-2-ylcarbamate

C33H50BrN4O5+ — CID 57112730

IUPAC1-[2-[4-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]phenyl]ethoxycarbonylamino]ethyl N-dodecan-2-ylcarbamate
SMILESCCCCCCCCCCC(C)NC(=O)OC(C)NC(=O)OCCc1ccc(NC(=O)c2cc(Br)c[n+](CCC)c2)cc1
InChIInChI=1S/C33H49BrN4O5/c1-5-7-8-9-10-11-12-13-14-25(3)35-33(41)43-26(4)36-32(40)42-21-19-27-15-17-30(18-16-27)37-31(39)28-22-29(34)24-38(23-28)20-6-2/h15-18,22-26H,5-14,19-21H2,1-4H3,(H2-,35,36,37,39,40,41)/p+1
InChIKeyWLAHIJZGDFLVLP-UHFFFAOYSA-O
MW662.69 g/mol
LogP7.66
Rot. Bonds19

About 1-[2-[4-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]phenyl]ethoxycarbonylamino]ethyl N-dodecan-2-ylcarbamate

1-[2-[4-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]phenyl]ethoxycarbonylamino]ethyl N-dodecan-2-ylcarbamate (PubChem CID 57112730) has the molecular formula C33H50BrN4O5+ and a molecular weight of 662.69 g/mol. Its IUPAC name is 1-[2-[4-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]phenyl]ethoxycarbonylamino]ethyl N-dodecan-2-ylcarbamate.

Molecular Properties

Compound Name1-[2-[4-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]phenyl]ethoxycarbonylamino]ethyl N-dodecan-2-ylcarbamate
PubChem CID57112730
Molecular FormulaC33H50BrN4O5+
Molecular Weight662.69 g/mol
Exact Mass661.30
IUPAC Name1-[2-[4-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]phenyl]ethoxycarbonylamino]ethyl N-dodecan-2-ylcarbamate
SMILESCCCCCCCCCCC(C)NC(=O)OC(C)NC(=O)OCCc1ccc(NC(=O)c2cc(Br)c[n+](CCC)c2)cc1
InChIInChI=1S/C33H49BrN4O5/c1-5-7-8-9-10-11-12-13-14-25(3)35-33(41)43-26(4)36-32(40)42-21-19-27-15-17-30(18-16-27)37-31(39)28-22-29(34)24-38(23-28)20-6-2/h15-18,22-26H,5-14,19-21H2,1-4H3,(H2-,35,36,37,39,40,41)/p+1
InChIKeyWLAHIJZGDFLVLP-UHFFFAOYSA-O
XLogP7.66
TPSA109.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.69
LogP ≤ 57.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(5-bromopyridine-3-carbonyl)amino]phenyl]ethyl N-(5-hydroxypentan-2-yl)carbamate
CID 67868685
5-bromo-N-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]phenyl]-1-propylpyridin-1-ium-3-carboxamide
CID 67843862
1-[[1-(4-bromophenyl)-2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate iodide
CID 67868954
1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(4-iodophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate
CID 67868483
5-bromo-N-(4-pentylphenyl)thiophene-3-carboxamide
CID 63524950
N-(4-ethylphenyl)-4-pentylbenzamide
CID 142206594
4-(aminomethyl)-N-heptan-2-ylbenzamide
CID 43575776
4-bromo-N-heptan-2-ylbenzamide
CID 3735409
4-(bromomethyl)-N-octan-2-ylbenzamide
CID 102851160
N-(4-butylphenyl)-4-hydroxy-3-methylbenzamide
CID 107676610
4-bromo-2-hydroxy-N-octan-2-ylbenzamide
CID 55223939
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]phenyl]ethoxycarbonylamino]ethyl N-dodecan-2-ylcarbamate?
The IUPAC name of 1-[2-[4-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]phenyl]ethoxycarbonylamino]ethyl N-dodecan-2-ylcarbamate (CID 57112730) is 1-[2-[4-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]phenyl]ethoxycarbonylamino]ethyl N-dodecan-2-ylcarbamate.
What is the SMILES notation for 1-[2-[4-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]phenyl]ethoxycarbonylamino]ethyl N-dodecan-2-ylcarbamate?
The canonical SMILES for 1-[2-[4-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]phenyl]ethoxycarbonylamino]ethyl N-dodecan-2-ylcarbamate is CCCCCCCCCCC(C)NC(=O)OC(C)NC(=O)OCCc1ccc(NC(=O)c2cc(Br)c[n+](CCC)c2)cc1.
What is the InChIKey of 1-[2-[4-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]phenyl]ethoxycarbonylamino]ethyl N-dodecan-2-ylcarbamate?
The InChIKey is WLAHIJZGDFLVLP-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H49BrN4O5/c1-5-7-8-9-10-11-12-13-14-25(3)35-33(41)43-26(4)36-32(40)42-21-19-27-15-17-30(18-16-27)37-31(39)28-22-29(34)24-38(23-28)20-6-2/h15-18,22-26H,5-14,19-21H2,1-4H3,(H2-,35,36,37,39,40,41)/p+1.
What are the key properties of 1-[2-[4-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]phenyl]ethoxycarbonylamino]ethyl N-dodecan-2-ylcarbamate?
1-[2-[4-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]phenyl]ethoxycarbonylamino]ethyl N-dodecan-2-ylcarbamate has a molecular weight of 662.69 g/mol, XLogP of 7.66, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]phenyl]ethoxycarbonylamino]ethyl N-dodecan-2-ylcarbamate is sourced from PubChem (CID 57112730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).