sodium;6-bromo-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine;6-bromopyridin-2-amine;deuterio(fluoro)methane;hydride;(4-methoxyphenyl) hypochlorite

C34H37Br2ClFN4NaO4 — CID 159961541

IUPACsodium;6-bromo-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine;6-bromopyridin-2-amine;deuterio(fluoro)methane;hydride;(4-methoxyphenyl) hypochlorite
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cccc(Br)n2)cc1.COc1ccc(OCl)cc1.Nc1cccc(Br)n1.[2H]CF.[H-].[Na+]
InChIInChI=1S/C21H21BrN2O2.C7H7ClO2.C5H5BrN2.CH3F.Na.H/c1-25-18-10-6-16(7-11-18)14-24(21-5-3-4-20(22)23-21)15-17-8-12-19(26-2)13-9-17;1-9-6-2-4-7(10-8)5-3-6;6-4-2-1-3-5(7)8-4;1-2;;/h3-13H,14-15H2,1-2H3;2-5H,1H3;1-3H,(H2,7,8);1H3;;/q;;;;+1;-1/i;;;1D;;
InChIKeySWELHMVMTSFIHL-DLWAKCFRSA-N
MW803.95 g/mol
LogP6.42
Rot. Bonds9

About sodium;6-bromo-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine;6-bromopyridin-2-amine;deuterio(fluoro)methane;hydride;(4-methoxyphenyl) hypochlorite

sodium;6-bromo-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine;6-bromopyridin-2-amine;deuterio(fluoro)methane;hydride;(4-methoxyphenyl) hypochlorite (PubChem CID 159961541) has the molecular formula C34H37Br2ClFN4NaO4 and a molecular weight of 803.95 g/mol. Its IUPAC name is sodium;6-bromo-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine;6-bromopyridin-2-amine;deuterio(fluoro)methane;hydride;(4-methoxyphenyl) hypochlorite.

Molecular Properties

Compound Namesodium;6-bromo-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine;6-bromopyridin-2-amine;deuterio(fluoro)methane;hydride;(4-methoxyphenyl) hypochlorite
PubChem CID159961541
Molecular FormulaC34H37Br2ClFN4NaO4
Molecular Weight803.95 g/mol
Exact Mass801.08
IUPAC Namesodium;6-bromo-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine;6-bromopyridin-2-amine;deuterio(fluoro)methane;hydride;(4-methoxyphenyl) hypochlorite
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cccc(Br)n2)cc1.COc1ccc(OCl)cc1.Nc1cccc(Br)n1.[2H]CF.[H-].[Na+]
InChIInChI=1S/C21H21BrN2O2.C7H7ClO2.C5H5BrN2.CH3F.Na.H/c1-25-18-10-6-16(7-11-18)14-24(21-5-3-4-20(22)23-21)15-17-8-12-19(26-2)13-9-17;1-9-6-2-4-7(10-8)5-3-6;6-4-2-1-3-5(7)8-4;1-2;;/h3-13H,14-15H2,1-2H3;2-5H,1H3;1-3H,(H2,7,8);1H3;;/q;;;;+1;-1/i;;;1D;;
InChIKeySWELHMVMTSFIHL-DLWAKCFRSA-N
XLogP6.42
TPSA91.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.95
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-Bromo-N,N-bis(4-methoxybenzyl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 146389326
1-(5-Bromo-6-methoxy-2-pyridinyl)-4-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine
CID 23542049
5-bromo-3,6-difluoro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 142393404
2-bromo-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridine;N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridin-2-amine
CID 157482612
6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;2,6-dibromo-4-methyl-3-(trifluoromethyl)pyridine;2,6-dichloro-4-methyl-3-(trifluoromethyl)pyridine;1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]methanamine
CID 163814269
6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;2,6-dibromo-4-methyl-3-(trifluoromethyl)pyridine;1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]methanamine
CID 163841925
6-bromo-3,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 164542217
6-bromo-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;ethane
CID 164875847
6-Bromo-N,N-bis[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 164875865
5-bromo-3-fluoro-6-methoxy-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 164907964
6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;6-bromo-5-(trifluoromethyl)pyridin-2-amine;1-(chloromethyl)-4-methoxybenzene
CID 167647704
6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;6-bromo-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 167690678

Frequently Asked Questions

What is the IUPAC name of sodium;6-bromo-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine;6-bromopyridin-2-amine;deuterio(fluoro)methane;hydride;(4-methoxyphenyl) hypochlorite?
The IUPAC name of sodium;6-bromo-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine;6-bromopyridin-2-amine;deuterio(fluoro)methane;hydride;(4-methoxyphenyl) hypochlorite (CID 159961541) is sodium;6-bromo-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine;6-bromopyridin-2-amine;deuterio(fluoro)methane;hydride;(4-methoxyphenyl) hypochlorite.
What is the SMILES notation for sodium;6-bromo-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine;6-bromopyridin-2-amine;deuterio(fluoro)methane;hydride;(4-methoxyphenyl) hypochlorite?
The canonical SMILES for sodium;6-bromo-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine;6-bromopyridin-2-amine;deuterio(fluoro)methane;hydride;(4-methoxyphenyl) hypochlorite is COc1ccc(CN(Cc2ccc(OC)cc2)c2cccc(Br)n2)cc1.COc1ccc(OCl)cc1.Nc1cccc(Br)n1.[2H]CF.[H-].[Na+].
What is the InChIKey of sodium;6-bromo-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine;6-bromopyridin-2-amine;deuterio(fluoro)methane;hydride;(4-methoxyphenyl) hypochlorite?
The InChIKey is SWELHMVMTSFIHL-DLWAKCFRSA-N. The full InChI is InChI=1S/C21H21BrN2O2.C7H7ClO2.C5H5BrN2.CH3F.Na.H/c1-25-18-10-6-16(7-11-18)14-24(21-5-3-4-20(22)23-21)15-17-8-12-19(26-2)13-9-17;1-9-6-2-4-7(10-8)5-3-6;6-4-2-1-3-5(7)8-4;1-2;;/h3-13H,14-15H2,1-2H3;2-5H,1H3;1-3H,(H2,7,8);1H3;;/q;;;;+1;-1/i;;;1D;;.
What are the key properties of sodium;6-bromo-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine;6-bromopyridin-2-amine;deuterio(fluoro)methane;hydride;(4-methoxyphenyl) hypochlorite?
sodium;6-bromo-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine;6-bromopyridin-2-amine;deuterio(fluoro)methane;hydride;(4-methoxyphenyl) hypochlorite has a molecular weight of 803.95 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;6-bromo-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine;6-bromopyridin-2-amine;deuterio(fluoro)methane;hydride;(4-methoxyphenyl) hypochlorite is sourced from PubChem (CID 159961541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).