sodium;5,10-bis(5-bromopentyl)phenazine;carbanide;1,2-diethoxyethane;heptane;phenazine;bromide

C48H69Br3N4NaO2- — CID 162160471

IUPACsodium;5,10-bis(5-bromopentyl)phenazine;carbanide;1,2-diethoxyethane;heptane;phenazine;bromide
SMILESBrCCCCCN1c2ccccc2N(CCCCCBr)c2ccccc21.CCCCCCC.CCOCCOCC.[Br-].[CH3-].[Na+].c1ccc2nc3ccccc3nc2c1
InChIInChI=1S/C22H28Br2N2.C12H8N2.C7H16.C6H14O2.CH3.BrH.Na/c23-15-7-1-9-17-25-19-11-3-5-13-21(19)26(18-10-2-8-16-24)22-14-6-4-12-20(22)25;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-3-5-7-6-4-2;1-3-7-5-6-8-4-2;;;/h3-6,11-14H,1-2,7-10,15-18H2;1-8H;3-7H2,1-2H3;3-6H2,1-2H3;1H3;1H;/q;;;;-1;;+1/p-1
InChIKeyGUNWWAKOGRZARZ-UHFFFAOYSA-M
MW996.81 g/mol
LogP8.68
Rot. Bonds19

About sodium;5,10-bis(5-bromopentyl)phenazine;carbanide;1,2-diethoxyethane;heptane;phenazine;bromide

sodium;5,10-bis(5-bromopentyl)phenazine;carbanide;1,2-diethoxyethane;heptane;phenazine;bromide (PubChem CID 162160471) has the molecular formula C48H69Br3N4NaO2- and a molecular weight of 996.81 g/mol. Its IUPAC name is sodium;5,10-bis(5-bromopentyl)phenazine;carbanide;1,2-diethoxyethane;heptane;phenazine;bromide.

Molecular Properties

Compound Namesodium;5,10-bis(5-bromopentyl)phenazine;carbanide;1,2-diethoxyethane;heptane;phenazine;bromide
PubChem CID162160471
Molecular FormulaC48H69Br3N4NaO2-
Molecular Weight996.81 g/mol
Exact Mass993.29
IUPAC Namesodium;5,10-bis(5-bromopentyl)phenazine;carbanide;1,2-diethoxyethane;heptane;phenazine;bromide
SMILESBrCCCCCN1c2ccccc2N(CCCCCBr)c2ccccc21.CCCCCCC.CCOCCOCC.[Br-].[CH3-].[Na+].c1ccc2nc3ccccc3nc2c1
InChIInChI=1S/C22H28Br2N2.C12H8N2.C7H16.C6H14O2.CH3.BrH.Na/c23-15-7-1-9-17-25-19-11-3-5-13-21(19)26(18-10-2-8-16-24)22-14-6-4-12-20(22)25;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-3-5-7-6-4-2;1-3-7-5-6-8-4-2;;;/h3-6,11-14H,1-2,7-10,15-18H2;1-8H;3-7H2,1-2H3;3-6H2,1-2H3;1H3;1H;/q;;;;-1;;+1/p-1
InChIKeyGUNWWAKOGRZARZ-UHFFFAOYSA-M
XLogP8.68
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.81
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

5-methyl-10-octadecylphenazine
CID 10813380
ethane;10-hexylphenoxazine
CID 143421722
2-methylidene-1,3-dioctylbenzimidazole
CID 168986251
2,3-didodecoxyquinoxaline
CID 139934452
3-[4-[4,6-bis[4-(10-nonylphenothiazin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-10-nonylphenothiazine
CID 132515128
7,14-dioctadecylquinoxalino[2,3-b]phenazine
CID 86291587
2-pentylazirino[2,3-b]quinoline
CID 166938444
acridine;heptane
CID 158562494
1-bromododecane;cumene
CID 174305646
2-ethoxyethoxy-octoxy-diphenylsilane
CID 91742546
2-(5-pentoxypentyl)isoindole-1,3-dione
CID 139959537
hexyl 1-methylbenzimidazole-2-carboxylate
CID 135058343

Frequently Asked Questions

What is the IUPAC name of sodium;5,10-bis(5-bromopentyl)phenazine;carbanide;1,2-diethoxyethane;heptane;phenazine;bromide?
The IUPAC name of sodium;5,10-bis(5-bromopentyl)phenazine;carbanide;1,2-diethoxyethane;heptane;phenazine;bromide (CID 162160471) is sodium;5,10-bis(5-bromopentyl)phenazine;carbanide;1,2-diethoxyethane;heptane;phenazine;bromide.
What is the SMILES notation for sodium;5,10-bis(5-bromopentyl)phenazine;carbanide;1,2-diethoxyethane;heptane;phenazine;bromide?
The canonical SMILES for sodium;5,10-bis(5-bromopentyl)phenazine;carbanide;1,2-diethoxyethane;heptane;phenazine;bromide is BrCCCCCN1c2ccccc2N(CCCCCBr)c2ccccc21.CCCCCCC.CCOCCOCC.[Br-].[CH3-].[Na+].c1ccc2nc3ccccc3nc2c1.
What is the InChIKey of sodium;5,10-bis(5-bromopentyl)phenazine;carbanide;1,2-diethoxyethane;heptane;phenazine;bromide?
The InChIKey is GUNWWAKOGRZARZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H28Br2N2.C12H8N2.C7H16.C6H14O2.CH3.BrH.Na/c23-15-7-1-9-17-25-19-11-3-5-13-21(19)26(18-10-2-8-16-24)22-14-6-4-12-20(22)25;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-3-5-7-6-4-2;1-3-7-5-6-8-4-2;;;/h3-6,11-14H,1-2,7-10,15-18H2;1-8H;3-7H2,1-2H3;3-6H2,1-2H3;1H3;1H;/q;;;;-1;;+1/p-1.
What are the key properties of sodium;5,10-bis(5-bromopentyl)phenazine;carbanide;1,2-diethoxyethane;heptane;phenazine;bromide?
sodium;5,10-bis(5-bromopentyl)phenazine;carbanide;1,2-diethoxyethane;heptane;phenazine;bromide has a molecular weight of 996.81 g/mol, XLogP of 8.68, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5,10-bis(5-bromopentyl)phenazine;carbanide;1,2-diethoxyethane;heptane;phenazine;bromide is sourced from PubChem (CID 162160471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).