(4-nitrophenoxy)-[2-(oxan-2-yloxy)hexadecoxy]-dioxidophosphanium

C27H45NO8P- — CID 136794641

IUPAC(4-nitrophenoxy)-[2-(oxan-2-yloxy)hexadecoxy]-dioxidophosphanium
SMILESCCCCCCCCCCCCCCC(CO[P+]([O-])([O-])Oc1ccc([N+](=O)[O-])cc1)OC1CCCCO1
InChIInChI=1S/C27H46NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-26(35-27-17-14-15-22-33-27)23-34-37(31,32)36-25-20-18-24(19-21-25)28(29)30/h18-21,26-27H,2-17,22-23H2,1H3,(H,31,32)/p-1
InChIKeyRUFQJZUSFQWWSI-UHFFFAOYSA-M
MW542.63 g/mol
LogP6.39
Rot. Bonds21

About (4-nitrophenoxy)-[2-(oxan-2-yloxy)hexadecoxy]-dioxidophosphanium

(4-nitrophenoxy)-[2-(oxan-2-yloxy)hexadecoxy]-dioxidophosphanium (PubChem CID 136794641) has the molecular formula C27H45NO8P- and a molecular weight of 542.63 g/mol. Its IUPAC name is (4-nitrophenoxy)-[2-(oxan-2-yloxy)hexadecoxy]-dioxidophosphanium.

Molecular Properties

Compound Name(4-nitrophenoxy)-[2-(oxan-2-yloxy)hexadecoxy]-dioxidophosphanium
PubChem CID136794641
Molecular FormulaC27H45NO8P-
Molecular Weight542.63 g/mol
Exact Mass542.29
IUPAC Name(4-nitrophenoxy)-[2-(oxan-2-yloxy)hexadecoxy]-dioxidophosphanium
SMILESCCCCCCCCCCCCCCC(CO[P+]([O-])([O-])Oc1ccc([N+](=O)[O-])cc1)OC1CCCCO1
InChIInChI=1S/C27H46NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-26(35-27-17-14-15-22-33-27)23-34-37(31,32)36-25-20-18-24(19-21-25)28(29)30/h18-21,26-27H,2-17,22-23H2,1H3,(H,31,32)/p-1
InChIKeyRUFQJZUSFQWWSI-UHFFFAOYSA-M
XLogP6.39
TPSA126.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.63
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

4-Nitrophenyl-(alpha)-mannopyranoside 6-(alpha-glucopyranosyl phosphate)
CID 146992
Phosphorothioic acid, O-(2-ethoxyethyl) O,O-bis(4-nitrophenyl) ester
CID 56842215
(2R,3S,4S,5R,6S)-3,4,5-trimethoxy-2-(methoxymethyl)-6-(4-nitrophenoxy)oxane
CID 10450965
1-[Chloro(hexadecoxy)phosphoryl]oxy-4-nitrobenzene
CID 22501461
[2-Ethyl-6-(4-nitrophenoxy)-3,5-bis(phosphanyloxy)oxan-4-yl]oxyphosphane
CID 57777140
2-(4-Nitrophenoxy)-4-pentyl-1,3,2lambda5-dioxaphosphinane 2-oxide
CID 68570860
(2R,4R)-2-(4-nitrophenoxy)-4-pentyl-1,3,2lambda5-dioxaphosphinane 2-oxide
CID 68574132
(2R,3S,4S,5R,6R)-3,4,5-trimethoxy-2-(methoxymethyl)-6-(4-nitrophenoxy)oxane
CID 70239988
2-(14-(4-Nitrophenoxy)-3,6,9,12-tetraoxatetradecyloxy)tetrahydro-2H-pyran
CID 86709888
2-(17-(4-Nitrophenoxy)-3,6,9,12,15-pentaoxaheptadecyloxy)tetrahydro-2H-pyran
CID 86709892
(4-Nitrophenyl) 14-(oxan-2-yloxy)tetradecan-4-yl carbonate
CID 122661017
(4-nitrophenyl) 2-[(Z)-4-(oxan-2-yloxy)but-2-enoxy]ethyl carbonate
CID 124119169

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenoxy)-[2-(oxan-2-yloxy)hexadecoxy]-dioxidophosphanium?
The IUPAC name of (4-nitrophenoxy)-[2-(oxan-2-yloxy)hexadecoxy]-dioxidophosphanium (CID 136794641) is (4-nitrophenoxy)-[2-(oxan-2-yloxy)hexadecoxy]-dioxidophosphanium.
What is the SMILES notation for (4-nitrophenoxy)-[2-(oxan-2-yloxy)hexadecoxy]-dioxidophosphanium?
The canonical SMILES for (4-nitrophenoxy)-[2-(oxan-2-yloxy)hexadecoxy]-dioxidophosphanium is CCCCCCCCCCCCCCC(CO[P+]([O-])([O-])Oc1ccc([N+](=O)[O-])cc1)OC1CCCCO1.
What is the InChIKey of (4-nitrophenoxy)-[2-(oxan-2-yloxy)hexadecoxy]-dioxidophosphanium?
The InChIKey is RUFQJZUSFQWWSI-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H46NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-26(35-27-17-14-15-22-33-27)23-34-37(31,32)36-25-20-18-24(19-21-25)28(29)30/h18-21,26-27H,2-17,22-23H2,1H3,(H,31,32)/p-1.
What are the key properties of (4-nitrophenoxy)-[2-(oxan-2-yloxy)hexadecoxy]-dioxidophosphanium?
(4-nitrophenoxy)-[2-(oxan-2-yloxy)hexadecoxy]-dioxidophosphanium has a molecular weight of 542.63 g/mol, XLogP of 6.39, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenoxy)-[2-(oxan-2-yloxy)hexadecoxy]-dioxidophosphanium is sourced from PubChem (CID 136794641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).