tris(hexadecan-1-amine);phosphoric acid

C48H108N3O4P — CID 173300602

IUPACtris(hexadecan-1-amine);phosphoric acid
SMILESCCCCCCCCCCCCCCCCN.CCCCCCCCCCCCCCCCN.CCCCCCCCCCCCCCCCN.O=P(O)(O)O
InChIInChI=1S/3C16H35N.H3O4P/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-5(2,3)4/h3*2-17H2,1H3;(H3,1,2,3,4)
InChIKeyLDHKWQLYKFRNPH-UHFFFAOYSA-N
MW822.38 g/mol
LogP15.35
Rot. Bonds42

About tris(hexadecan-1-amine);phosphoric acid

tris(hexadecan-1-amine);phosphoric acid (PubChem CID 173300602) has the molecular formula C48H108N3O4P and a molecular weight of 822.38 g/mol. Its IUPAC name is tris(hexadecan-1-amine);phosphoric acid.

Molecular Properties

Compound Nametris(hexadecan-1-amine);phosphoric acid
PubChem CID173300602
Molecular FormulaC48H108N3O4P
Molecular Weight822.38 g/mol
Exact Mass821.81
IUPAC Nametris(hexadecan-1-amine);phosphoric acid
SMILESCCCCCCCCCCCCCCCCN.CCCCCCCCCCCCCCCCN.CCCCCCCCCCCCCCCCN.O=P(O)(O)O
InChIInChI=1S/3C16H35N.H3O4P/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-5(2,3)4/h3*2-17H2,1H3;(H3,1,2,3,4)
InChIKeyLDHKWQLYKFRNPH-UHFFFAOYSA-N
XLogP15.35
TPSA155.82 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds42
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.38
LogP ≤ 515.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexan-1-amine;phosphoric acid
CID 173003303
fluorophosphonic acid;pentan-1-amine
CID 174849485
dodecane;phosphoric acid
CID 88801558
tris(dodecan-1-amine);trihydroxy(sulfanylidene)-λ5-phosphane
CID 175247763
tricalcium;octadecan-1-amine;diphosphate
CID 174663264
dodecan-1-amine;hydroxylamine
CID 175960605
butane-1,4-diamine;hexan-1-amine
CID 162097736
decan-1-amine;hexan-1-amine
CID 162216125
hexacosan-1-amine
CID 14550481
tridecan-1-amine;undecan-1-amine
CID 23045943
dotetracontan-1-amine
CID 14550497
hexadecan-1-amine;propan-2-one
CID 175396285

Frequently Asked Questions

What is the IUPAC name of tris(hexadecan-1-amine);phosphoric acid?
The IUPAC name of tris(hexadecan-1-amine);phosphoric acid (CID 173300602) is tris(hexadecan-1-amine);phosphoric acid.
What is the SMILES notation for tris(hexadecan-1-amine);phosphoric acid?
The canonical SMILES for tris(hexadecan-1-amine);phosphoric acid is CCCCCCCCCCCCCCCCN.CCCCCCCCCCCCCCCCN.CCCCCCCCCCCCCCCCN.O=P(O)(O)O.
What is the InChIKey of tris(hexadecan-1-amine);phosphoric acid?
The InChIKey is LDHKWQLYKFRNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H35N.H3O4P/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-5(2,3)4/h3*2-17H2,1H3;(H3,1,2,3,4).
What are the key properties of tris(hexadecan-1-amine);phosphoric acid?
tris(hexadecan-1-amine);phosphoric acid has a molecular weight of 822.38 g/mol, XLogP of 15.35, 42 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(hexadecan-1-amine);phosphoric acid is sourced from PubChem (CID 173300602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).