ethane;[hydroxy-[[11-[[hydroxy-[[hydroxy-[(4-nitrophenyl)methyl]phosphoryl]methyl]phosphoryl]methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl]phosphoryl]methylphosphonic acid

C25H49N5O11P4 — CID 145311376

IUPACethane;[hydroxy-[[11-[[hydroxy-[[hydroxy-[(4-nitrophenyl)methyl]phosphoryl]methyl]phosphoryl]methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl]phosphoryl]methylphosphonic acid
SMILESCC.O=[N+]([O-])c1ccc(CP(=O)(O)CP(=O)(O)CN2CCCN3CCN(CCCN(CP(=O)(O)CP(=O)(O)O)CC3)CC2)cc1
InChIInChI=1S/C23H43N5O11P4.C2H6/c29-28(30)23-5-3-22(4-6-23)17-40(31,32)20-41(33,34)18-26-9-1-7-25-12-11-24(13-15-26)8-2-10-27(16-14-25)19-42(35,36)21-43(37,38)39;1-2/h3-6H,1-2,7-21H2,(H,31,32)(H,33,34)(H,35,36)(H2,37,38,39);1-2H3
InChIKeyONAIULSJAUUAHT-UHFFFAOYSA-N
MW719.59 g/mol
LogP2.96
Rot. Bonds11

About ethane;[hydroxy-[[11-[[hydroxy-[[hydroxy-[(4-nitrophenyl)methyl]phosphoryl]methyl]phosphoryl]methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl]phosphoryl]methylphosphonic acid

ethane;[hydroxy-[[11-[[hydroxy-[[hydroxy-[(4-nitrophenyl)methyl]phosphoryl]methyl]phosphoryl]methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl]phosphoryl]methylphosphonic acid (PubChem CID 145311376) has the molecular formula C25H49N5O11P4 and a molecular weight of 719.59 g/mol. Its IUPAC name is ethane;[hydroxy-[[11-[[hydroxy-[[hydroxy-[(4-nitrophenyl)methyl]phosphoryl]methyl]phosphoryl]methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl]phosphoryl]methylphosphonic acid.

Molecular Properties

Compound Nameethane;[hydroxy-[[11-[[hydroxy-[[hydroxy-[(4-nitrophenyl)methyl]phosphoryl]methyl]phosphoryl]methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl]phosphoryl]methylphosphonic acid
PubChem CID145311376
Molecular FormulaC25H49N5O11P4
Molecular Weight719.59 g/mol
Exact Mass719.24
IUPAC Nameethane;[hydroxy-[[11-[[hydroxy-[[hydroxy-[(4-nitrophenyl)methyl]phosphoryl]methyl]phosphoryl]methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl]phosphoryl]methylphosphonic acid
SMILESCC.O=[N+]([O-])c1ccc(CP(=O)(O)CP(=O)(O)CN2CCCN3CCN(CCCN(CP(=O)(O)CP(=O)(O)O)CC3)CC2)cc1
InChIInChI=1S/C23H43N5O11P4.C2H6/c29-28(30)23-5-3-22(4-6-23)17-40(31,32)20-41(33,34)18-26-9-1-7-25-12-11-24(13-15-26)8-2-10-27(16-14-25)19-42(35,36)21-43(37,38)39;1-2/h3-6H,1-2,7-21H2,(H,31,32)(H,33,34)(H,35,36)(H2,37,38,39);1-2H3
InChIKeyONAIULSJAUUAHT-UHFFFAOYSA-N
XLogP2.96
TPSA225.53 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.59
LogP ≤ 52.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ethane;[hydroxy-[[11-[[hydroxy-[[hydroxy-[(4-nitrophenyl)methyl]phosphoryl]methyl]phosphoryl]methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl]phosphoryl]methylphosphonic acid with MolForge

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Related Compounds

(4-nitrophenyl)methyl-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phosphinic acid
CID 59865435
hydroxy-[(4-nitrophenyl)methyl]phosphinate
CID 39843016
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
1,4,7,10-tetrakis(dimethoxyphosphorylmethyl)-2-[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 20871493
1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901
tert-butyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 50936681
(4-nitrophenyl)methyl-phenylphosphinic acid
CID 10446198
1-[(4-nitrophenyl)methylsulfonyl]azetidine
CID 166173328
2-[11-(formyloxymethyl)-16-[(4-nitrophenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid
CID 88869664
1-(azetidin-1-yl)-3-(4-nitrophenyl)propan-1-one
CID 69030579
N-tert-butyl-2-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]acetamide
CID 9078752
3,3-difluoro-1-[(4-nitrophenyl)methyl]piperidine
CID 59410283

Frequently Asked Questions

What is the IUPAC name of ethane;[hydroxy-[[11-[[hydroxy-[[hydroxy-[(4-nitrophenyl)methyl]phosphoryl]methyl]phosphoryl]methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl]phosphoryl]methylphosphonic acid?
The IUPAC name of ethane;[hydroxy-[[11-[[hydroxy-[[hydroxy-[(4-nitrophenyl)methyl]phosphoryl]methyl]phosphoryl]methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl]phosphoryl]methylphosphonic acid (CID 145311376) is ethane;[hydroxy-[[11-[[hydroxy-[[hydroxy-[(4-nitrophenyl)methyl]phosphoryl]methyl]phosphoryl]methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl]phosphoryl]methylphosphonic acid.
What is the SMILES notation for ethane;[hydroxy-[[11-[[hydroxy-[[hydroxy-[(4-nitrophenyl)methyl]phosphoryl]methyl]phosphoryl]methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl]phosphoryl]methylphosphonic acid?
The canonical SMILES for ethane;[hydroxy-[[11-[[hydroxy-[[hydroxy-[(4-nitrophenyl)methyl]phosphoryl]methyl]phosphoryl]methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl]phosphoryl]methylphosphonic acid is CC.O=[N+]([O-])c1ccc(CP(=O)(O)CP(=O)(O)CN2CCCN3CCN(CCCN(CP(=O)(O)CP(=O)(O)O)CC3)CC2)cc1.
What is the InChIKey of ethane;[hydroxy-[[11-[[hydroxy-[[hydroxy-[(4-nitrophenyl)methyl]phosphoryl]methyl]phosphoryl]methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl]phosphoryl]methylphosphonic acid?
The InChIKey is ONAIULSJAUUAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N5O11P4.C2H6/c29-28(30)23-5-3-22(4-6-23)17-40(31,32)20-41(33,34)18-26-9-1-7-25-12-11-24(13-15-26)8-2-10-27(16-14-25)19-42(35,36)21-43(37,38)39;1-2/h3-6H,1-2,7-21H2,(H,31,32)(H,33,34)(H,35,36)(H2,37,38,39);1-2H3.
What are the key properties of ethane;[hydroxy-[[11-[[hydroxy-[[hydroxy-[(4-nitrophenyl)methyl]phosphoryl]methyl]phosphoryl]methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl]phosphoryl]methylphosphonic acid?
ethane;[hydroxy-[[11-[[hydroxy-[[hydroxy-[(4-nitrophenyl)methyl]phosphoryl]methyl]phosphoryl]methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl]phosphoryl]methylphosphonic acid has a molecular weight of 719.59 g/mol, XLogP of 2.96, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[hydroxy-[[11-[[hydroxy-[[hydroxy-[(4-nitrophenyl)methyl]phosphoryl]methyl]phosphoryl]methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl]phosphoryl]methylphosphonic acid is sourced from PubChem (CID 145311376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).