N-octylheptadecan-1-amine;phosphoric acid

C25H56NO4P — CID 174994619

IUPACN-octylheptadecan-1-amine;phosphoric acid
SMILESCCCCCCCCCCCCCCCCCNCCCCCCCC.O=P(O)(O)O
InChIInChI=1S/C25H53N.H3O4P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-26-24-22-20-10-8-6-4-2;1-5(2,3)4/h26H,3-25H2,1-2H3;(H3,1,2,3,4)
InChIKeyUTMUXWZYZDSVSI-UHFFFAOYSA-N
MW465.70 g/mol
LogP7.88
Rot. Bonds23

About N-octylheptadecan-1-amine;phosphoric acid

N-octylheptadecan-1-amine;phosphoric acid (PubChem CID 174994619) has the molecular formula C25H56NO4P and a molecular weight of 465.70 g/mol. Its IUPAC name is N-octylheptadecan-1-amine;phosphoric acid.

Molecular Properties

Compound NameN-octylheptadecan-1-amine;phosphoric acid
PubChem CID174994619
Molecular FormulaC25H56NO4P
Molecular Weight465.70 g/mol
Exact Mass465.39
IUPAC NameN-octylheptadecan-1-amine;phosphoric acid
SMILESCCCCCCCCCCCCCCCCCNCCCCCCCC.O=P(O)(O)O
InChIInChI=1S/C25H53N.H3O4P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-26-24-22-20-10-8-6-4-2;1-5(2,3)4/h26H,3-25H2,1-2H3;(H3,1,2,3,4)
InChIKeyUTMUXWZYZDSVSI-UHFFFAOYSA-N
XLogP7.88
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.70
LogP ≤ 57.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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

tris(N-butylbutan-1-amine);methanol;phosphoric acid;trihydrate
CID 173413745
N-propylhexadecan-1-amine
CID 18792182
N-hexyltridecan-1-amine
CID 87659278
dodecane;phosphoric acid
CID 88801558
octane;N-octylnonan-1-amine
CID 145152206
N-undecyltetradecan-1-amine
CID 166059375
N,N'-diheptyldecane-1,10-diamine
CID 3028161
N,N'-diheptylhexane-1,6-diamine
CID 3028571
phosphoric acid;N-prop-2-enyldodecan-1-amine
CID 174431091
tris(N-methyldodecan-1-amine);phosphoric acid
CID 175134049
carbonic acid;N-hexylhexan-1-amine
CID 174995198
N-propyloctadecan-1-amine;hydrofluoride
CID 88723062

Frequently Asked Questions

What is the IUPAC name of N-octylheptadecan-1-amine;phosphoric acid?
The IUPAC name of N-octylheptadecan-1-amine;phosphoric acid (CID 174994619) is N-octylheptadecan-1-amine;phosphoric acid.
What is the SMILES notation for N-octylheptadecan-1-amine;phosphoric acid?
The canonical SMILES for N-octylheptadecan-1-amine;phosphoric acid is CCCCCCCCCCCCCCCCCNCCCCCCCC.O=P(O)(O)O.
What is the InChIKey of N-octylheptadecan-1-amine;phosphoric acid?
The InChIKey is UTMUXWZYZDSVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H53N.H3O4P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-26-24-22-20-10-8-6-4-2;1-5(2,3)4/h26H,3-25H2,1-2H3;(H3,1,2,3,4).
What are the key properties of N-octylheptadecan-1-amine;phosphoric acid?
N-octylheptadecan-1-amine;phosphoric acid has a molecular weight of 465.70 g/mol, XLogP of 7.88, 23 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-octylheptadecan-1-amine;phosphoric acid is sourced from PubChem (CID 174994619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).