(2-cycloheptadecyl-2-phosphonooxypropyl)-trimethylazanium

C23H49NO4P+ — CID 156631421

IUPAC(2-cycloheptadecyl-2-phosphonooxypropyl)-trimethylazanium
SMILESCC(C[N+](C)(C)C)(OP(=O)(O)O)C1CCCCCCCCCCCCCCCC1
InChIInChI=1S/C23H48NO4P/c1-23(21-24(2,3)4,28-29(25,26)27)22-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22/h22H,5-21H2,1-4H3,(H-,25,26,27)/p+1
InChIKeyOHXONJXVOBAYJG-UHFFFAOYSA-O
MW434.62 g/mol
LogP6.43
Rot. Bonds5

About (2-cycloheptadecyl-2-phosphonooxypropyl)-trimethylazanium

(2-cycloheptadecyl-2-phosphonooxypropyl)-trimethylazanium (PubChem CID 156631421) has the molecular formula C23H49NO4P+ and a molecular weight of 434.62 g/mol. Its IUPAC name is (2-cycloheptadecyl-2-phosphonooxypropyl)-trimethylazanium.

Molecular Properties

Compound Name(2-cycloheptadecyl-2-phosphonooxypropyl)-trimethylazanium
PubChem CID156631421
Molecular FormulaC23H49NO4P+
Molecular Weight434.62 g/mol
Exact Mass434.34
IUPAC Name(2-cycloheptadecyl-2-phosphonooxypropyl)-trimethylazanium
SMILESCC(C[N+](C)(C)C)(OP(=O)(O)O)C1CCCCCCCCCCCCCCCC1
InChIInChI=1S/C23H48NO4P/c1-23(21-24(2,3)4,28-29(25,26)27)22-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22/h22H,5-21H2,1-4H3,(H-,25,26,27)/p+1
InChIKeyOHXONJXVOBAYJG-UHFFFAOYSA-O
XLogP6.43
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-cycloheptadecyl-2-phosphonooxypropyl)-trimethylazanium?
The IUPAC name of (2-cycloheptadecyl-2-phosphonooxypropyl)-trimethylazanium (CID 156631421) is (2-cycloheptadecyl-2-phosphonooxypropyl)-trimethylazanium.
What is the SMILES notation for (2-cycloheptadecyl-2-phosphonooxypropyl)-trimethylazanium?
The canonical SMILES for (2-cycloheptadecyl-2-phosphonooxypropyl)-trimethylazanium is CC(C[N+](C)(C)C)(OP(=O)(O)O)C1CCCCCCCCCCCCCCCC1.
What is the InChIKey of (2-cycloheptadecyl-2-phosphonooxypropyl)-trimethylazanium?
The InChIKey is OHXONJXVOBAYJG-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H48NO4P/c1-23(21-24(2,3)4,28-29(25,26)27)22-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22/h22H,5-21H2,1-4H3,(H-,25,26,27)/p+1.
What are the key properties of (2-cycloheptadecyl-2-phosphonooxypropyl)-trimethylazanium?
(2-cycloheptadecyl-2-phosphonooxypropyl)-trimethylazanium has a molecular weight of 434.62 g/mol, XLogP of 6.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cycloheptadecyl-2-phosphonooxypropyl)-trimethylazanium is sourced from PubChem (CID 156631421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).