[2-[2-[benzyl(ethyl)amino]ethyl-[[hydroxy(iodooxy)phosphoryl]methyl]amino]ethyl-methylamino]methylphosphonic acid

C16H30IN3O6P2 — CID 167081665

IUPAC[2-[2-[benzyl(ethyl)amino]ethyl-[[hydroxy(iodooxy)phosphoryl]methyl]amino]ethyl-methylamino]methylphosphonic acid
SMILESCCN(CCN(CCN(C)CP(=O)(O)O)CP(=O)(O)OI)Cc1ccccc1
InChIInChI=1S/C16H30IN3O6P2/c1-3-19(13-16-7-5-4-6-8-16)11-12-20(15-28(24,25)26-17)10-9-18(2)14-27(21,22)23/h4-8H,3,9-15H2,1-2H3,(H,24,25)(H2,21,22,23)
InChIKeyQOFOJIMOCQGEOV-UHFFFAOYSA-N
MW549.28 g/mol
LogP2.39
Rot. Bonds14

About [2-[2-[benzyl(ethyl)amino]ethyl-[[hydroxy(iodooxy)phosphoryl]methyl]amino]ethyl-methylamino]methylphosphonic acid

[2-[2-[benzyl(ethyl)amino]ethyl-[[hydroxy(iodooxy)phosphoryl]methyl]amino]ethyl-methylamino]methylphosphonic acid (PubChem CID 167081665) has the molecular formula C16H30IN3O6P2 and a molecular weight of 549.28 g/mol. Its IUPAC name is [2-[2-[benzyl(ethyl)amino]ethyl-[[hydroxy(iodooxy)phosphoryl]methyl]amino]ethyl-methylamino]methylphosphonic acid.

Molecular Properties

Compound Name[2-[2-[benzyl(ethyl)amino]ethyl-[[hydroxy(iodooxy)phosphoryl]methyl]amino]ethyl-methylamino]methylphosphonic acid
PubChem CID167081665
Molecular FormulaC16H30IN3O6P2
Molecular Weight549.28 g/mol
Exact Mass549.07
IUPAC Name[2-[2-[benzyl(ethyl)amino]ethyl-[[hydroxy(iodooxy)phosphoryl]methyl]amino]ethyl-methylamino]methylphosphonic acid
SMILESCCN(CCN(CCN(C)CP(=O)(O)O)CP(=O)(O)OI)Cc1ccccc1
InChIInChI=1S/C16H30IN3O6P2/c1-3-19(13-16-7-5-4-6-8-16)11-12-20(15-28(24,25)26-17)10-9-18(2)14-27(21,22)23/h4-8H,3,9-15H2,1-2H3,(H,24,25)(H2,21,22,23)
InChIKeyQOFOJIMOCQGEOV-UHFFFAOYSA-N
XLogP2.39
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.28
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[ethyl-[2-[2-[methyl(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
CID 167081663
N-benzyl-N'-[2-[benzyl(propyl)amino]ethyl]-N'-[2-(dibenzylamino)ethyl]-N-methylethane-1,2-diamine
CID 58570196
4-[2-[benzyl(ethyl)amino]ethyl]phenol
CID 82187934
N'-ethyl-N,N-dimethyl-N'-[(4-phenylphenyl)methyl]ethane-1,2-diamine;oxalic acid
CID 6456297
[2-[bis[2-[methyl-[[oxido(phenyl)phosphoryl]methyl]amino]ethyl]amino]ethyl-methylamino]methyl-phenylphosphinate
CID 18787728
5-[benzyl(ethyl)amino]pentan-2-one
CID 62050785
2-[benzyl(ethyl)amino]ethyl methanesulfonate
CID 87874420
2-[benzyl-[bis(ethylperoxy)phosphorylmethyl]amino]ethanol
CID 54431874
4-(diethylaminomethyl)-N-phenylmethoxybenzamide
CID 38036519
N-benzyl-N-ethylethanamine;ethene
CID 174895763
N-benzyl-N-ethylethanamine;methanethiol
CID 142975470
benzoic acid;N-benzyl-N-ethylethanamine
CID 86113086

Frequently Asked Questions

What is the IUPAC name of [2-[2-[benzyl(ethyl)amino]ethyl-[[hydroxy(iodooxy)phosphoryl]methyl]amino]ethyl-methylamino]methylphosphonic acid?
The IUPAC name of [2-[2-[benzyl(ethyl)amino]ethyl-[[hydroxy(iodooxy)phosphoryl]methyl]amino]ethyl-methylamino]methylphosphonic acid (CID 167081665) is [2-[2-[benzyl(ethyl)amino]ethyl-[[hydroxy(iodooxy)phosphoryl]methyl]amino]ethyl-methylamino]methylphosphonic acid.
What is the SMILES notation for [2-[2-[benzyl(ethyl)amino]ethyl-[[hydroxy(iodooxy)phosphoryl]methyl]amino]ethyl-methylamino]methylphosphonic acid?
The canonical SMILES for [2-[2-[benzyl(ethyl)amino]ethyl-[[hydroxy(iodooxy)phosphoryl]methyl]amino]ethyl-methylamino]methylphosphonic acid is CCN(CCN(CCN(C)CP(=O)(O)O)CP(=O)(O)OI)Cc1ccccc1.
What is the InChIKey of [2-[2-[benzyl(ethyl)amino]ethyl-[[hydroxy(iodooxy)phosphoryl]methyl]amino]ethyl-methylamino]methylphosphonic acid?
The InChIKey is QOFOJIMOCQGEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30IN3O6P2/c1-3-19(13-16-7-5-4-6-8-16)11-12-20(15-28(24,25)26-17)10-9-18(2)14-27(21,22)23/h4-8H,3,9-15H2,1-2H3,(H,24,25)(H2,21,22,23).
What are the key properties of [2-[2-[benzyl(ethyl)amino]ethyl-[[hydroxy(iodooxy)phosphoryl]methyl]amino]ethyl-methylamino]methylphosphonic acid?
[2-[2-[benzyl(ethyl)amino]ethyl-[[hydroxy(iodooxy)phosphoryl]methyl]amino]ethyl-methylamino]methylphosphonic acid has a molecular weight of 549.28 g/mol, XLogP of 2.39, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[benzyl(ethyl)amino]ethyl-[[hydroxy(iodooxy)phosphoryl]methyl]amino]ethyl-methylamino]methylphosphonic acid is sourced from PubChem (CID 167081665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).