[4-[(4-aminobenzoyl)amino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium

C11H16N2O8P2+2 — CID 121329854

IUPAC[4-[(4-aminobenzoyl)amino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium
SMILESNc1ccc(C(=O)NCCCC(O)(O[P+](=O)O)O[P+](=O)O)cc1
InChIInChI=1S/C11H14N2O8P2/c12-9-4-2-8(3-5-9)10(14)13-7-1-6-11(15,20-22(16)17)21-23(18)19/h2-5,15H,1,6-7H2,(H3-2,12,13,14,16,17,18,19)/p+2
InChIKeyTVWGKQCBOWDZNU-UHFFFAOYSA-P
MW366.20 g/mol
LogP0.76
Rot. Bonds9

About [4-[(4-aminobenzoyl)amino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium

[4-[(4-aminobenzoyl)amino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium (PubChem CID 121329854) has the molecular formula C11H16N2O8P2+2 and a molecular weight of 366.20 g/mol. Its IUPAC name is [4-[(4-aminobenzoyl)amino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[4-[(4-aminobenzoyl)amino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium
PubChem CID121329854
Molecular FormulaC11H16N2O8P2+2
Molecular Weight366.20 g/mol
Exact Mass366.04
IUPAC Name[4-[(4-aminobenzoyl)amino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium
SMILESNc1ccc(C(=O)NCCCC(O)(O[P+](=O)O)O[P+](=O)O)cc1
InChIInChI=1S/C11H14N2O8P2/c12-9-4-2-8(3-5-9)10(14)13-7-1-6-11(15,20-22(16)17)21-23(18)19/h2-5,15H,1,6-7H2,(H3-2,12,13,14,16,17,18,19)/p+2
InChIKeyTVWGKQCBOWDZNU-UHFFFAOYSA-P
XLogP0.76
TPSA168.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.20
LogP ≤ 50.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[5-(4-aminophenoxy)pentyl]benzamide
CID 3026991
4-amino-N-(3-methylsulfanylpropyl)benzamide
CID 63981762
4-amino-N-(3-phenylpropyl)benzamide
CID 10658614
4-amino-N-[[(4-aminobenzoyl)amino]methyl]benzamide
CID 22949694
4-amino-N-[2-(4-aminophenyl)ethyl]benzamide
CID 110483115
4-amino-N-(6-methylheptyl)benzamide
CID 22753103
4-(4-aminophenyl)-N-(2-methoxyethyl)benzamide
CID 91665664
4-amino-N-(2-butoxyethyl)benzamide
CID 61171616
(2S)-2-amino-6-[(4-aminobenzoyl)amino]hexanoic acid
CID 70353770
4-amino-N-(2-hydroxyethyl)benzamide;ethane;molecular hydrogen
CID 156799285
4-hydrazinyl-N-(4,4,4-trifluorobutyl)benzamide
CID 115522193
4-amino-N-[3-(2-chloroethylsulfonyl)propyl]benzamide
CID 19834398

Frequently Asked Questions

What is the IUPAC name of [4-[(4-aminobenzoyl)amino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium?
The IUPAC name of [4-[(4-aminobenzoyl)amino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium (CID 121329854) is [4-[(4-aminobenzoyl)amino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium.
What is the SMILES notation for [4-[(4-aminobenzoyl)amino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium?
The canonical SMILES for [4-[(4-aminobenzoyl)amino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium is Nc1ccc(C(=O)NCCCC(O)(O[P+](=O)O)O[P+](=O)O)cc1.
What is the InChIKey of [4-[(4-aminobenzoyl)amino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium?
The InChIKey is TVWGKQCBOWDZNU-UHFFFAOYSA-P. The full InChI is InChI=1S/C11H14N2O8P2/c12-9-4-2-8(3-5-9)10(14)13-7-1-6-11(15,20-22(16)17)21-23(18)19/h2-5,15H,1,6-7H2,(H3-2,12,13,14,16,17,18,19)/p+2.
What are the key properties of [4-[(4-aminobenzoyl)amino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium?
[4-[(4-aminobenzoyl)amino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium has a molecular weight of 366.20 g/mol, XLogP of 0.76, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-aminobenzoyl)amino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium is sourced from PubChem (CID 121329854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).