tris(cyclododecyl(trimethyl)azanium);phosphate

C45H96N3O4P — CID 175529097

IUPACtris(cyclododecyl(trimethyl)azanium);phosphate
SMILESC[N+](C)(C)C1CCCCCCCCCCC1.C[N+](C)(C)C1CCCCCCCCCCC1.C[N+](C)(C)C1CCCCCCCCCCC1.O=P([O-])([O-])[O-]
InChIInChI=1S/3C15H32N.H3O4P/c3*1-16(2,3)15-13-11-9-7-5-4-6-8-10-12-14-15;1-5(2,3)4/h3*15H,4-14H2,1-3H3;(H3,1,2,3,4)/q3*+1;/p-3
InChIKeyHQIKVDGNFUANMV-UHFFFAOYSA-K
MW774.25 g/mol
LogP10.27
Rot. Bonds3

About tris(cyclododecyl(trimethyl)azanium);phosphate

tris(cyclododecyl(trimethyl)azanium);phosphate (PubChem CID 175529097) has the molecular formula C45H96N3O4P and a molecular weight of 774.25 g/mol. Its IUPAC name is tris(cyclododecyl(trimethyl)azanium);phosphate.

Molecular Properties

Compound Nametris(cyclododecyl(trimethyl)azanium);phosphate
PubChem CID175529097
Molecular FormulaC45H96N3O4P
Molecular Weight774.25 g/mol
Exact Mass773.71
IUPAC Nametris(cyclododecyl(trimethyl)azanium);phosphate
SMILESC[N+](C)(C)C1CCCCCCCCCCC1.C[N+](C)(C)C1CCCCCCCCCCC1.C[N+](C)(C)C1CCCCCCCCCCC1.O=P([O-])([O-])[O-]
InChIInChI=1S/3C15H32N.H3O4P/c3*1-16(2,3)15-13-11-9-7-5-4-6-8-10-12-14-15;1-5(2,3)4/h3*15H,4-14H2,1-3H3;(H3,1,2,3,4)/q3*+1;/p-3
InChIKeyHQIKVDGNFUANMV-UHFFFAOYSA-K
XLogP10.27
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.25
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclodecyl(trimethyl)azanium chloride
CID 134900881
cyclododecyl(trimethyl)azanium bromide
CID 175020477
cyclohexyl(trimethyl)azanium nitrate
CID 15953491
cyclohexyl(trimethyl)azanium;fluoroform
CID 158064313
cyclohexyl(trimethyl)azanium tetrafluoroborate
CID 139649769
cyclohexyl-dimethyl-sulfanylazanium
CID 143973159
cycloundecyl-dimethyl-nonylazanium;phosphoric acid
CID 175529024
cyclohexyl-hydroxy-dimethylazanium perchlorate
CID 16726157
CID 23618830
CID 23618830
cyclopentylazanium;methyl-dioxido-oxo-λ5-phosphane
CID 86741453
cyclohexane-1,2-diamine;hydron;platinum(2+);phosphate
CID 3049901
N-heptadecyl-N-methylcyclohexanamine oxide
CID 122613241

Frequently Asked Questions

What is the IUPAC name of tris(cyclododecyl(trimethyl)azanium);phosphate?
The IUPAC name of tris(cyclododecyl(trimethyl)azanium);phosphate (CID 175529097) is tris(cyclododecyl(trimethyl)azanium);phosphate.
What is the SMILES notation for tris(cyclododecyl(trimethyl)azanium);phosphate?
The canonical SMILES for tris(cyclododecyl(trimethyl)azanium);phosphate is C[N+](C)(C)C1CCCCCCCCCCC1.C[N+](C)(C)C1CCCCCCCCCCC1.C[N+](C)(C)C1CCCCCCCCCCC1.O=P([O-])([O-])[O-].
What is the InChIKey of tris(cyclododecyl(trimethyl)azanium);phosphate?
The InChIKey is HQIKVDGNFUANMV-UHFFFAOYSA-K. The full InChI is InChI=1S/3C15H32N.H3O4P/c3*1-16(2,3)15-13-11-9-7-5-4-6-8-10-12-14-15;1-5(2,3)4/h3*15H,4-14H2,1-3H3;(H3,1,2,3,4)/q3*+1;/p-3.
What are the key properties of tris(cyclododecyl(trimethyl)azanium);phosphate?
tris(cyclododecyl(trimethyl)azanium);phosphate has a molecular weight of 774.25 g/mol, XLogP of 10.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(cyclododecyl(trimethyl)azanium);phosphate is sourced from PubChem (CID 175529097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).