11-cyclopentadecylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate

C31H62NO4P — CID 24801717

IUPAC11-cyclopentadecylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCC=C1CCCCCCCCCCCCCC1
InChIInChI=1S/C31H62NO4P/c1-32(2,3)28-30-36-37(33,34)35-29-24-20-16-12-8-11-15-19-23-27-31-25-21-17-13-9-6-4-5-7-10-14-18-22-26-31/h27H,4-26,28-30H2,1-3H3
InChIKeyKTJIHZWPSRIWJJ-UHFFFAOYSA-N
MW543.81 g/mol
LogP9.11
Rot. Bonds16

About 11-cyclopentadecylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate

11-cyclopentadecylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 24801717) has the molecular formula C31H62NO4P and a molecular weight of 543.81 g/mol. Its IUPAC name is 11-cyclopentadecylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name11-cyclopentadecylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID24801717
Molecular FormulaC31H62NO4P
Molecular Weight543.81 g/mol
Exact Mass543.44
IUPAC Name11-cyclopentadecylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCC=C1CCCCCCCCCCCCCC1
InChIInChI=1S/C31H62NO4P/c1-32(2,3)28-30-36-37(33,34)35-29-24-20-16-12-8-11-15-19-23-27-31-25-21-17-13-9-6-4-5-7-10-14-18-22-26-31/h27H,4-26,28-30H2,1-3H3
InChIKeyKTJIHZWPSRIWJJ-UHFFFAOYSA-N
XLogP9.11
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.81
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 11-cyclopentadecylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 11-cyclopentadecylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate (CID 24801717) is 11-cyclopentadecylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 11-cyclopentadecylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 11-cyclopentadecylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate is C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCC=C1CCCCCCCCCCCCCC1.
What is the InChIKey of 11-cyclopentadecylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is KTJIHZWPSRIWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62NO4P/c1-32(2,3)28-30-36-37(33,34)35-29-24-20-16-12-8-11-15-19-23-27-31-25-21-17-13-9-6-4-5-7-10-14-18-22-26-31/h27H,4-26,28-30H2,1-3H3.
What are the key properties of 11-cyclopentadecylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate?
11-cyclopentadecylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 543.81 g/mol, XLogP of 9.11, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-cyclopentadecylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 24801717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).