trimethyl-[2-(5-methyl-2-propan-2-ylphenyl)-2-phosphonooxyethyl]azanium

C15H27NO4P+ — CID 18978191

IUPACtrimethyl-[2-(5-methyl-2-propan-2-ylphenyl)-2-phosphonooxyethyl]azanium
SMILESCc1ccc(C(C)C)c(C(C[N+](C)(C)C)OP(=O)(O)O)c1
InChIInChI=1S/C15H26NO4P/c1-11(2)13-8-7-12(3)9-14(13)15(10-16(4,5)6)20-21(17,18)19/h7-9,11,15H,10H2,1-6H3,(H-,17,18,19)/p+1
InChIKeySSUYJQIJXDIOCW-UHFFFAOYSA-O
MW316.36 g/mol
LogP2.98
Rot. Bonds6

About trimethyl-[2-(5-methyl-2-propan-2-ylphenyl)-2-phosphonooxyethyl]azanium

trimethyl-[2-(5-methyl-2-propan-2-ylphenyl)-2-phosphonooxyethyl]azanium (PubChem CID 18978191) has the molecular formula C15H27NO4P+ and a molecular weight of 316.36 g/mol. Its IUPAC name is trimethyl-[2-(5-methyl-2-propan-2-ylphenyl)-2-phosphonooxyethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-(5-methyl-2-propan-2-ylphenyl)-2-phosphonooxyethyl]azanium
PubChem CID18978191
Molecular FormulaC15H27NO4P+
Molecular Weight316.36 g/mol
Exact Mass316.17
IUPAC Nametrimethyl-[2-(5-methyl-2-propan-2-ylphenyl)-2-phosphonooxyethyl]azanium
SMILESCc1ccc(C(C)C)c(C(C[N+](C)(C)C)OP(=O)(O)O)c1
InChIInChI=1S/C15H26NO4P/c1-11(2)13-8-7-12(3)9-14(13)15(10-16(4,5)6)20-21(17,18)19/h7-9,11,15H,10H2,1-6H3,(H-,17,18,19)/p+1
InChIKeySSUYJQIJXDIOCW-UHFFFAOYSA-O
XLogP2.98
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.98
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 trimethyl-[2-(5-methyl-2-propan-2-ylphenyl)-2-phosphonooxyethyl]azanium?
The IUPAC name of trimethyl-[2-(5-methyl-2-propan-2-ylphenyl)-2-phosphonooxyethyl]azanium (CID 18978191) is trimethyl-[2-(5-methyl-2-propan-2-ylphenyl)-2-phosphonooxyethyl]azanium.
What is the SMILES notation for trimethyl-[2-(5-methyl-2-propan-2-ylphenyl)-2-phosphonooxyethyl]azanium?
The canonical SMILES for trimethyl-[2-(5-methyl-2-propan-2-ylphenyl)-2-phosphonooxyethyl]azanium is Cc1ccc(C(C)C)c(C(C[N+](C)(C)C)OP(=O)(O)O)c1.
What is the InChIKey of trimethyl-[2-(5-methyl-2-propan-2-ylphenyl)-2-phosphonooxyethyl]azanium?
The InChIKey is SSUYJQIJXDIOCW-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H26NO4P/c1-11(2)13-8-7-12(3)9-14(13)15(10-16(4,5)6)20-21(17,18)19/h7-9,11,15H,10H2,1-6H3,(H-,17,18,19)/p+1.
What are the key properties of trimethyl-[2-(5-methyl-2-propan-2-ylphenyl)-2-phosphonooxyethyl]azanium?
trimethyl-[2-(5-methyl-2-propan-2-ylphenyl)-2-phosphonooxyethyl]azanium has a molecular weight of 316.36 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(5-methyl-2-propan-2-ylphenyl)-2-phosphonooxyethyl]azanium is sourced from PubChem (CID 18978191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).