2-(hexadecylamino)-2-methylpropan-1-ol;phosphoric acid

C20H46NO5P — CID 174988177

IUPAC2-(hexadecylamino)-2-methylpropan-1-ol;phosphoric acid
SMILESCCCCCCCCCCCCCCCCNC(C)(C)CO.O=P(O)(O)O
InChIInChI=1S/C20H43NO.H3O4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-20(2,3)19-22;1-5(2,3)4/h21-22H,4-19H2,1-3H3;(H3,1,2,3,4)
InChIKeyQSTWLKHKKNHCHK-UHFFFAOYSA-N
MW411.56 g/mol
LogP4.90
Rot. Bonds17

About 2-(hexadecylamino)-2-methylpropan-1-ol;phosphoric acid

2-(hexadecylamino)-2-methylpropan-1-ol;phosphoric acid (PubChem CID 174988177) has the molecular formula C20H46NO5P and a molecular weight of 411.56 g/mol. Its IUPAC name is 2-(hexadecylamino)-2-methylpropan-1-ol;phosphoric acid.

Molecular Properties

Compound Name2-(hexadecylamino)-2-methylpropan-1-ol;phosphoric acid
PubChem CID174988177
Molecular FormulaC20H46NO5P
Molecular Weight411.56 g/mol
Exact Mass411.31
IUPAC Name2-(hexadecylamino)-2-methylpropan-1-ol;phosphoric acid
SMILESCCCCCCCCCCCCCCCCNC(C)(C)CO.O=P(O)(O)O
InChIInChI=1S/C20H43NO.H3O4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-20(2,3)19-22;1-5(2,3)4/h21-22H,4-19H2,1-3H3;(H3,1,2,3,4)
InChIKeyQSTWLKHKKNHCHK-UHFFFAOYSA-N
XLogP4.90
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.56
LogP ≤ 54.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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

1-(octylamino)ethane-1,1,2-triol
CID 87504785
N-octylheptadecan-1-amine;phosphoric acid
CID 174994619
dodecane;phosphoric acid
CID 88801558
tris(N-methyldodecan-1-amine);phosphoric acid
CID 175134049
2-(hexylamino)-2-methylbutan-1-ol
CID 64550569
1-(dodecylamino)ethane-1,1-diol
CID 23198053
N-(2-methylbutan-2-yl)hexadecan-1-amine
CID 20511004
2-[5-(2-phosphonopropan-2-ylamino)pentylamino]propan-2-ylphosphonic acid
CID 23422851
1,1-bis(octylamino)ethanol
CID 87347011
N-methylpentan-1-amine;phosphoric acid
CID 175529105
heptadecan-1-ol;phosphoric acid
CID 174616506
N-tert-butylnonadecan-1-amine
CID 87846739

Frequently Asked Questions

What is the IUPAC name of 2-(hexadecylamino)-2-methylpropan-1-ol;phosphoric acid?
The IUPAC name of 2-(hexadecylamino)-2-methylpropan-1-ol;phosphoric acid (CID 174988177) is 2-(hexadecylamino)-2-methylpropan-1-ol;phosphoric acid.
What is the SMILES notation for 2-(hexadecylamino)-2-methylpropan-1-ol;phosphoric acid?
The canonical SMILES for 2-(hexadecylamino)-2-methylpropan-1-ol;phosphoric acid is CCCCCCCCCCCCCCCCNC(C)(C)CO.O=P(O)(O)O.
What is the InChIKey of 2-(hexadecylamino)-2-methylpropan-1-ol;phosphoric acid?
The InChIKey is QSTWLKHKKNHCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43NO.H3O4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-20(2,3)19-22;1-5(2,3)4/h21-22H,4-19H2,1-3H3;(H3,1,2,3,4).
What are the key properties of 2-(hexadecylamino)-2-methylpropan-1-ol;phosphoric acid?
2-(hexadecylamino)-2-methylpropan-1-ol;phosphoric acid has a molecular weight of 411.56 g/mol, XLogP of 4.90, 17 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexadecylamino)-2-methylpropan-1-ol;phosphoric acid is sourced from PubChem (CID 174988177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).