1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(4-iodophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate

C31H31BrIN4O5+ — CID 67868483

IUPAC1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(4-iodophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate
SMILESCCC[n+]1cc(Br)cc(C(=O)NCC(OC(=O)NC(C)OC(=O)Nc2cccc3ccccc23)c2ccc(I)cc2)c1
InChIInChI=1S/C31H30BrIN4O5/c1-3-15-37-18-23(16-24(32)19-37)29(38)34-17-28(22-11-13-25(33)14-12-22)42-30(39)35-20(2)41-31(40)36-27-10-6-8-21-7-4-5-9-26(21)27/h4-14,16,18-20,28H,3,15,17H2,1-2H3,(H2-,34,35,36,38,39,40)/p+1
InChIKeyKKRWHCLLVHRPTL-UHFFFAOYSA-O
MW746.42 g/mol
LogP6.70
Rot. Bonds10

About 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(4-iodophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate

1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(4-iodophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate (PubChem CID 67868483) has the molecular formula C31H31BrIN4O5+ and a molecular weight of 746.42 g/mol. Its IUPAC name is 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(4-iodophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate.

Molecular Properties

Compound Name1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(4-iodophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate
PubChem CID67868483
Molecular FormulaC31H31BrIN4O5+
Molecular Weight746.42 g/mol
Exact Mass745.05
IUPAC Name1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(4-iodophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate
SMILESCCC[n+]1cc(Br)cc(C(=O)NCC(OC(=O)NC(C)OC(=O)Nc2cccc3ccccc23)c2ccc(I)cc2)c1
InChIInChI=1S/C31H30BrIN4O5/c1-3-15-37-18-23(16-24(32)19-37)29(38)34-17-28(22-11-13-25(33)14-12-22)42-30(39)35-20(2)41-31(40)36-27-10-6-8-21-7-4-5-9-26(21)27/h4-14,16,18-20,28H,3,15,17H2,1-2H3,(H2-,34,35,36,38,39,40)/p+1
InChIKeyKKRWHCLLVHRPTL-UHFFFAOYSA-O
XLogP6.70
TPSA109.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.42
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(4-iodophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate iodide
CID 67869553
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-naphthalen-2-ylethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate iodide
CID 67868628
2-[2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)ethoxy]ethoxy]ethyl N-naphthalen-1-ylcarbamate chloride
CID 67869448
2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl N-naphthalen-1-ylcarbamate
CID 22162861
2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)-3,4,5-trimethoxyanilino)ethoxycarbonylamino]ethyl N-naphthalen-1-ylcarbamate chloride
CID 15101255
3-bromo-N-naphthalen-1-yl-4-propoxybenzamide
CID 17342647
[(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-naphthalen-1-ylcarbamate
CID 23778973
1,3,4-trihydroxybutan-2-yl N-naphthalen-1-ylcarbamate
CID 67868291
[(2S)-2-phenylpropyl] N-naphthalen-1-ylcarbamate
CID 102238094
(E,4S,5S)-5-(3-hydroxy-4-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid
CID 23948258
4-[(4-bromobenzoyl)amino]-N-naphthalen-1-ylbenzamide
CID 1215843

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(4-iodophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate?
The IUPAC name of 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(4-iodophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate (CID 67868483) is 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(4-iodophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate.
What is the SMILES notation for 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(4-iodophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate?
The canonical SMILES for 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(4-iodophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate is CCC[n+]1cc(Br)cc(C(=O)NCC(OC(=O)NC(C)OC(=O)Nc2cccc3ccccc23)c2ccc(I)cc2)c1.
What is the InChIKey of 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(4-iodophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate?
The InChIKey is KKRWHCLLVHRPTL-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H30BrIN4O5/c1-3-15-37-18-23(16-24(32)19-37)29(38)34-17-28(22-11-13-25(33)14-12-22)42-30(39)35-20(2)41-31(40)36-27-10-6-8-21-7-4-5-9-26(21)27/h4-14,16,18-20,28H,3,15,17H2,1-2H3,(H2-,34,35,36,38,39,40)/p+1.
What are the key properties of 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(4-iodophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate?
1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(4-iodophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate has a molecular weight of 746.42 g/mol, XLogP of 6.70, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(4-iodophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate is sourced from PubChem (CID 67868483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).