(4-nitrophenyl)methyl-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phosphinic acid

C18H32N5O4P — CID 59865435

IUPAC(4-nitrophenyl)methyl-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phosphinic acid
SMILESO=[N+]([O-])c1ccc(CP(=O)(O)CN2CCCNCCNCCCNCC2)cc1
InChIInChI=1S/C18H32N5O4P/c24-23(25)18-5-3-17(4-6-18)15-28(26,27)16-22-13-2-9-20-11-10-19-7-1-8-21-12-14-22/h3-6,19-21H,1-2,7-16H2,(H,26,27)
InChIKeySBCZNNUASNJNNF-UHFFFAOYSA-N
MW413.46 g/mol
LogP1.19
Rot. Bonds5

About (4-nitrophenyl)methyl-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phosphinic acid

(4-nitrophenyl)methyl-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phosphinic acid (PubChem CID 59865435) has the molecular formula C18H32N5O4P and a molecular weight of 413.46 g/mol. Its IUPAC name is (4-nitrophenyl)methyl-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phosphinic acid.

Molecular Properties

Compound Name(4-nitrophenyl)methyl-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phosphinic acid
PubChem CID59865435
Molecular FormulaC18H32N5O4P
Molecular Weight413.46 g/mol
Exact Mass413.22
IUPAC Name(4-nitrophenyl)methyl-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phosphinic acid
SMILESO=[N+]([O-])c1ccc(CP(=O)(O)CN2CCCNCCNCCCNCC2)cc1
InChIInChI=1S/C18H32N5O4P/c24-23(25)18-5-3-17(4-6-18)15-28(26,27)16-22-13-2-9-20-11-10-19-7-1-8-21-12-14-22/h3-6,19-21H,1-2,7-16H2,(H,26,27)
InChIKeySBCZNNUASNJNNF-UHFFFAOYSA-N
XLogP1.19
TPSA119.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

1-[2-(4-nitrophenyl)ethyl]-1,4,8,11-tetrazacyclotetradecane
CID 71182294
1-[(4-nitrophenyl)methyl]-6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradecane
CID 11296475
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
(4-nitrophenyl)methyl 2-(1,4-diazepan-1-yl)acetate
CID 19934464
hydroxy-[[hydroxy(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phosphoryl]methyl]-oxophosphanium
CID 177405859
2-(1,4-diazepan-1-yl)-N-methyl-N-(4-nitrophenyl)acetamide;hydrochloride
CID 119906424
cadmium(2+);1,8-dibenzyl-1,4,8,11-tetrazacyclotetradecane;methanol;dinitrate
CID 139155101
2-(1,4-diazepan-1-yl)-1-(3-nitrophenyl)ethanone
CID 62036433
hydroxy-[(4-nitrophenyl)methyl]phosphinate
CID 39843016
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
2-(4-nitrophenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119402554
2-(1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide
CID 62837178

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phosphinic acid?
The IUPAC name of (4-nitrophenyl)methyl-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phosphinic acid (CID 59865435) is (4-nitrophenyl)methyl-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phosphinic acid.
What is the SMILES notation for (4-nitrophenyl)methyl-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phosphinic acid?
The canonical SMILES for (4-nitrophenyl)methyl-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phosphinic acid is O=[N+]([O-])c1ccc(CP(=O)(O)CN2CCCNCCNCCCNCC2)cc1.
What is the InChIKey of (4-nitrophenyl)methyl-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phosphinic acid?
The InChIKey is SBCZNNUASNJNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N5O4P/c24-23(25)18-5-3-17(4-6-18)15-28(26,27)16-22-13-2-9-20-11-10-19-7-1-8-21-12-14-22/h3-6,19-21H,1-2,7-16H2,(H,26,27).
What are the key properties of (4-nitrophenyl)methyl-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phosphinic acid?
(4-nitrophenyl)methyl-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phosphinic acid has a molecular weight of 413.46 g/mol, XLogP of 1.19, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phosphinic acid is sourced from PubChem (CID 59865435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).