1-azidohexan-2-yl diphenyl phosphate

C18H22N3O4P — CID 15441303

IUPAC1-azidohexan-2-yl diphenyl phosphate
SMILESCCCCC(CN=[N+]=[N-])OP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C18H22N3O4P/c1-2-3-10-18(15-20-21-19)25-26(22,23-16-11-6-4-7-12-16)24-17-13-8-5-9-14-17/h4-9,11-14,18H,2-3,10,15H2,1H3
InChIKeyIHSBHTOOWWYEQT-UHFFFAOYSA-N
MW375.37 g/mol
LogP6.14
Rot. Bonds11

About 1-azidohexan-2-yl diphenyl phosphate

1-azidohexan-2-yl diphenyl phosphate (PubChem CID 15441303) has the molecular formula C18H22N3O4P and a molecular weight of 375.37 g/mol. Its IUPAC name is 1-azidohexan-2-yl diphenyl phosphate.

Molecular Properties

Compound Name1-azidohexan-2-yl diphenyl phosphate
PubChem CID15441303
Molecular FormulaC18H22N3O4P
Molecular Weight375.37 g/mol
Exact Mass375.13
IUPAC Name1-azidohexan-2-yl diphenyl phosphate
SMILESCCCCC(CN=[N+]=[N-])OP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C18H22N3O4P/c1-2-3-10-18(15-20-21-19)25-26(22,23-16-11-6-4-7-12-16)24-17-13-8-5-9-14-17/h4-9,11-14,18H,2-3,10,15H2,1H3
InChIKeyIHSBHTOOWWYEQT-UHFFFAOYSA-N
XLogP6.14
TPSA93.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.37
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

dihexan-2-yl phenyl phosphate
CID 68798686
2-ethylhexyl diphenyl phosphate;phosphoric acid
CID 172820434
1,3-diphenylpropan-2-yl diphenyl phosphate
CID 45103115
2-methylpropane;triphenyl phosphate
CID 91193965
1-hexoxyethyl (4-methylphenyl) phenyl phosphate
CID 126569405
heptyl pentyl phenyl phosphate
CID 21454681
hexyl diphenyl phosphate
CID 13389453
diphenoxyphosphoryl diphenyl phosphate;propane
CID 162105616
1-phenoxydecan-2-yl dihydrogen phosphate
CID 122612592
[2-ethylhexoxy(hydroxy)phosphanyl] diphenyl phosphate
CID 174771557
pentan-3-yl phenyl hydrogen phosphate
CID 175461995
1-formamidopentyl(phenoxy)phosphinic acid
CID 100946120

Frequently Asked Questions

What is the IUPAC name of 1-azidohexan-2-yl diphenyl phosphate?
The IUPAC name of 1-azidohexan-2-yl diphenyl phosphate (CID 15441303) is 1-azidohexan-2-yl diphenyl phosphate.
What is the SMILES notation for 1-azidohexan-2-yl diphenyl phosphate?
The canonical SMILES for 1-azidohexan-2-yl diphenyl phosphate is CCCCC(CN=[N+]=[N-])OP(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 1-azidohexan-2-yl diphenyl phosphate?
The InChIKey is IHSBHTOOWWYEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N3O4P/c1-2-3-10-18(15-20-21-19)25-26(22,23-16-11-6-4-7-12-16)24-17-13-8-5-9-14-17/h4-9,11-14,18H,2-3,10,15H2,1H3.
What are the key properties of 1-azidohexan-2-yl diphenyl phosphate?
1-azidohexan-2-yl diphenyl phosphate has a molecular weight of 375.37 g/mol, XLogP of 6.14, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azidohexan-2-yl diphenyl phosphate is sourced from PubChem (CID 15441303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).