2-bromonaphthalene;tert-butyl (2S)-2-amino-5-(1-aminoethylideneamino)pentanoate;tert-butyl (2S)-5-(1-aminoethylideneamino)-2-[(1-naphthalen-2-yl-2-oxopyridine-3-carbonyl)amino]pentanoate;methyl 2-hydroxypyridin-1-ium-3-carboxylate;1-naphthalen-2-yl-2-oxopyridine-3-carboxylic acid;chloride

C71H81BrClN9O12 — CID 159986249

IUPAC2-bromonaphthalene;tert-butyl (2S)-2-amino-5-(1-aminoethylideneamino)pentanoate;tert-butyl (2S)-5-(1-aminoethylideneamino)-2-[(1-naphthalen-2-yl-2-oxopyridine-3-carbonyl)amino]pentanoate;methyl 2-hydroxypyridin-1-ium-3-carboxylate;1-naphthalen-2-yl-2-oxopyridine-3-carboxylic acid;chloride
SMILESBrc1ccc2ccccc2c1.C/C(N)=N\CCC[C@H](N)C(=O)OC(C)(C)C.C/C(N)=N\CCC[C@H](NC(=O)c1cccn(-c2ccc3ccccc3c2)c1=O)C(=O)OC(C)(C)C.COC(=O)c1ccc[nH+]c1O.O=C(O)c1cccn(-c2ccc3ccccc3c2)c1=O.[Cl-]
InChIInChI=1S/C27H32N4O4.C16H11NO3.C11H23N3O2.C10H7Br.C7H7NO3.ClH/c1-18(28)29-15-7-12-23(26(34)35-27(2,3)4)30-24(32)22-11-8-16-31(25(22)33)21-14-13-19-9-5-6-10-20(19)17-21;18-15-14(16(19)20)6-3-9-17(15)13-8-7-11-4-1-2-5-12(11)10-13;1-8(12)14-7-5-6-9(13)10(15)16-11(2,3)4;11-10-6-5-8-3-1-2-4-9(8)7-10;1-11-7(10)5-3-2-4-8-6(5)9;/h5-6,8-11,13-14,16-17,23H,7,12,15H2,1-4H3,(H2,28,29)(H,30,32);1-10H,(H,19,20);9H,5-7,13H2,1-4H3,(H2,12,14);1-7H;2-4H,1H3,(H,8,9);1H/t23-;;9-;;;/m0.0.../s1
InChIKeyNFLAAQAFCZRUFA-ATVUFTEUSA-N
MW1367.84 g/mol
LogP7.69
Rot. Bonds16

About 2-bromonaphthalene;tert-butyl (2S)-2-amino-5-(1-aminoethylideneamino)pentanoate;tert-butyl (2S)-5-(1-aminoethylideneamino)-2-[(1-naphthalen-2-yl-2-oxopyridine-3-carbonyl)amino]pentanoate;methyl 2-hydroxypyridin-1-ium-3-carboxylate;1-naphthalen-2-yl-2-oxopyridine-3-carboxylic acid;chloride

2-bromonaphthalene;tert-butyl (2S)-2-amino-5-(1-aminoethylideneamino)pentanoate;tert-butyl (2S)-5-(1-aminoethylideneamino)-2-[(1-naphthalen-2-yl-2-oxopyridine-3-carbonyl)amino]pentanoate;methyl 2-hydroxypyridin-1-ium-3-carboxylate;1-naphthalen-2-yl-2-oxopyridine-3-carboxylic acid;chloride (PubChem CID 159986249) has the molecular formula C71H81BrClN9O12 and a molecular weight of 1367.84 g/mol. Its IUPAC name is 2-bromonaphthalene;tert-butyl (2S)-2-amino-5-(1-aminoethylideneamino)pentanoate;tert-butyl (2S)-5-(1-aminoethylideneamino)-2-[(1-naphthalen-2-yl-2-oxopyridine-3-carbonyl)amino]pentanoate;methyl 2-hydroxypyridin-1-ium-3-carboxylate;1-naphthalen-2-yl-2-oxopyridine-3-carboxylic acid;chloride.

Molecular Properties

Compound Name2-bromonaphthalene;tert-butyl (2S)-2-amino-5-(1-aminoethylideneamino)pentanoate;tert-butyl (2S)-5-(1-aminoethylideneamino)-2-[(1-naphthalen-2-yl-2-oxopyridine-3-carbonyl)amino]pentanoate;methyl 2-hydroxypyridin-1-ium-3-carboxylate;1-naphthalen-2-yl-2-oxopyridine-3-carboxylic acid;chloride
PubChem CID159986249
Molecular FormulaC71H81BrClN9O12
Molecular Weight1367.84 g/mol
Exact Mass1365.49
IUPAC Name2-bromonaphthalene;tert-butyl (2S)-2-amino-5-(1-aminoethylideneamino)pentanoate;tert-butyl (2S)-5-(1-aminoethylideneamino)-2-[(1-naphthalen-2-yl-2-oxopyridine-3-carbonyl)amino]pentanoate;methyl 2-hydroxypyridin-1-ium-3-carboxylate;1-naphthalen-2-yl-2-oxopyridine-3-carboxylic acid;chloride
SMILESBrc1ccc2ccccc2c1.C/C(N)=N\CCC[C@H](N)C(=O)OC(C)(C)C.C/C(N)=N\CCC[C@H](NC(=O)c1cccn(-c2ccc3ccccc3c2)c1=O)C(=O)OC(C)(C)C.COC(=O)c1ccc[nH+]c1O.O=C(O)c1cccn(-c2ccc3ccccc3c2)c1=O.[Cl-]
InChIInChI=1S/C27H32N4O4.C16H11NO3.C11H23N3O2.C10H7Br.C7H7NO3.ClH/c1-18(28)29-15-7-12-23(26(34)35-27(2,3)4)30-24(32)22-11-8-16-31(25(22)33)21-14-13-19-9-5-6-10-20(19)17-21;18-15-14(16(19)20)6-3-9-17(15)13-8-7-11-4-1-2-5-12(11)10-13;1-8(12)14-7-5-6-9(13)10(15)16-11(2,3)4;11-10-6-5-8-3-1-2-4-9(8)7-10;1-11-7(10)5-3-2-4-8-6(5)9;/h5-6,8-11,13-14,16-17,23H,7,12,15H2,1-4H3,(H2,28,29)(H,30,32);1-10H,(H,19,20);9H,5-7,13H2,1-4H3,(H2,12,14);1-7H;2-4H,1H3,(H,8,9);1H/t23-;;9-;;;/m0.0.../s1
InChIKeyNFLAAQAFCZRUFA-ATVUFTEUSA-N
XLogP7.69
TPSA326.45 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001367.84
LogP ≤ 57.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-bromonaphthalene;tert-butyl (2S)-2-amino-5-(1-aminoethylideneamino)pentanoate;tert-butyl (2S)-5-(1-aminoethylideneamino)-2-[(1-naphthalen-2-yl-2-oxopyridine-3-carbonyl)amino]pentanoate;methyl 2-hydroxypyridin-1-ium-3-carboxylate;1-naphthalen-2-yl-2-oxopyridine-3-carboxylic acid;chloride with MolForge

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Related Compounds

2-(bromomethyl)naphthalene;tert-butyl (2S)-2-amino-5-(1-aminoethylideneamino)pentanoate;tert-butyl (2S)-5-(1-aminoethylideneamino)-2-[[1-(naphthalen-2-ylmethyl)-2-oxopyridine-3-carbonyl]amino]pentanoate;(2S)-5-(diaminomethylideneamino)-2-[[1-(naphthalen-2-ylmethyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid;methyl 2-hydroxypyridin-1-ium-3-carboxylate;1-(naphthalen-2-ylmethyl)-2-oxopyridine-3-carboxylic acid;2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde;chloride
CID 157644859
(2-bromophenyl)methanol;tert-butyl (2S)-2-amino-5-(1-aminoethylideneamino)pentanoate;1-(chloromethyl)-2-(2-propan-2-ylphenyl)benzene;ethyl 2-hydroxypyridin-1-ium-3-carboxylate;2-oxo-1-[[2-(2-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carboxylic acid;(2-propan-2-ylphenyl)boronic acid;[2-(2-propan-2-ylphenyl)phenyl]methanol;chloride
CID 162161987

Frequently Asked Questions

What is the IUPAC name of 2-bromonaphthalene;tert-butyl (2S)-2-amino-5-(1-aminoethylideneamino)pentanoate;tert-butyl (2S)-5-(1-aminoethylideneamino)-2-[(1-naphthalen-2-yl-2-oxopyridine-3-carbonyl)amino]pentanoate;methyl 2-hydroxypyridin-1-ium-3-carboxylate;1-naphthalen-2-yl-2-oxopyridine-3-carboxylic acid;chloride?
The IUPAC name of 2-bromonaphthalene;tert-butyl (2S)-2-amino-5-(1-aminoethylideneamino)pentanoate;tert-butyl (2S)-5-(1-aminoethylideneamino)-2-[(1-naphthalen-2-yl-2-oxopyridine-3-carbonyl)amino]pentanoate;methyl 2-hydroxypyridin-1-ium-3-carboxylate;1-naphthalen-2-yl-2-oxopyridine-3-carboxylic acid;chloride (CID 159986249) is 2-bromonaphthalene;tert-butyl (2S)-2-amino-5-(1-aminoethylideneamino)pentanoate;tert-butyl (2S)-5-(1-aminoethylideneamino)-2-[(1-naphthalen-2-yl-2-oxopyridine-3-carbonyl)amino]pentanoate;methyl 2-hydroxypyridin-1-ium-3-carboxylate;1-naphthalen-2-yl-2-oxopyridine-3-carboxylic acid;chloride.
What is the SMILES notation for 2-bromonaphthalene;tert-butyl (2S)-2-amino-5-(1-aminoethylideneamino)pentanoate;tert-butyl (2S)-5-(1-aminoethylideneamino)-2-[(1-naphthalen-2-yl-2-oxopyridine-3-carbonyl)amino]pentanoate;methyl 2-hydroxypyridin-1-ium-3-carboxylate;1-naphthalen-2-yl-2-oxopyridine-3-carboxylic acid;chloride?
The canonical SMILES for 2-bromonaphthalene;tert-butyl (2S)-2-amino-5-(1-aminoethylideneamino)pentanoate;tert-butyl (2S)-5-(1-aminoethylideneamino)-2-[(1-naphthalen-2-yl-2-oxopyridine-3-carbonyl)amino]pentanoate;methyl 2-hydroxypyridin-1-ium-3-carboxylate;1-naphthalen-2-yl-2-oxopyridine-3-carboxylic acid;chloride is Brc1ccc2ccccc2c1.C/C(N)=N\CCC[C@H](N)C(=O)OC(C)(C)C.C/C(N)=N\CCC[C@H](NC(=O)c1cccn(-c2ccc3ccccc3c2)c1=O)C(=O)OC(C)(C)C.COC(=O)c1ccc[nH+]c1O.O=C(O)c1cccn(-c2ccc3ccccc3c2)c1=O.[Cl-].
What is the InChIKey of 2-bromonaphthalene;tert-butyl (2S)-2-amino-5-(1-aminoethylideneamino)pentanoate;tert-butyl (2S)-5-(1-aminoethylideneamino)-2-[(1-naphthalen-2-yl-2-oxopyridine-3-carbonyl)amino]pentanoate;methyl 2-hydroxypyridin-1-ium-3-carboxylate;1-naphthalen-2-yl-2-oxopyridine-3-carboxylic acid;chloride?
The InChIKey is NFLAAQAFCZRUFA-ATVUFTEUSA-N. The full InChI is InChI=1S/C27H32N4O4.C16H11NO3.C11H23N3O2.C10H7Br.C7H7NO3.ClH/c1-18(28)29-15-7-12-23(26(34)35-27(2,3)4)30-24(32)22-11-8-16-31(25(22)33)21-14-13-19-9-5-6-10-20(19)17-21;18-15-14(16(19)20)6-3-9-17(15)13-8-7-11-4-1-2-5-12(11)10-13;1-8(12)14-7-5-6-9(13)10(15)16-11(2,3)4;11-10-6-5-8-3-1-2-4-9(8)7-10;1-11-7(10)5-3-2-4-8-6(5)9;/h5-6,8-11,13-14,16-17,23H,7,12,15H2,1-4H3,(H2,28,29)(H,30,32);1-10H,(H,19,20);9H,5-7,13H2,1-4H3,(H2,12,14);1-7H;2-4H,1H3,(H,8,9);1H/t23-;;9-;;;/m0.0.../s1.
What are the key properties of 2-bromonaphthalene;tert-butyl (2S)-2-amino-5-(1-aminoethylideneamino)pentanoate;tert-butyl (2S)-5-(1-aminoethylideneamino)-2-[(1-naphthalen-2-yl-2-oxopyridine-3-carbonyl)amino]pentanoate;methyl 2-hydroxypyridin-1-ium-3-carboxylate;1-naphthalen-2-yl-2-oxopyridine-3-carboxylic acid;chloride?
2-bromonaphthalene;tert-butyl (2S)-2-amino-5-(1-aminoethylideneamino)pentanoate;tert-butyl (2S)-5-(1-aminoethylideneamino)-2-[(1-naphthalen-2-yl-2-oxopyridine-3-carbonyl)amino]pentanoate;methyl 2-hydroxypyridin-1-ium-3-carboxylate;1-naphthalen-2-yl-2-oxopyridine-3-carboxylic acid;chloride has a molecular weight of 1367.84 g/mol, XLogP of 7.69, 16 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromonaphthalene;tert-butyl (2S)-2-amino-5-(1-aminoethylideneamino)pentanoate;tert-butyl (2S)-5-(1-aminoethylideneamino)-2-[(1-naphthalen-2-yl-2-oxopyridine-3-carbonyl)amino]pentanoate;methyl 2-hydroxypyridin-1-ium-3-carboxylate;1-naphthalen-2-yl-2-oxopyridine-3-carboxylic acid;chloride is sourced from PubChem (CID 159986249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).