tris(N-methyloctan-1-amine);phosphoric acid;propan-2-ol

C30H74N3O5P — CID 175090392

IUPACtris(N-methyloctan-1-amine);phosphoric acid;propan-2-ol
SMILESCC(C)O.CCCCCCCCNC.CCCCCCCCNC.CCCCCCCCNC.O=P(O)(O)O
InChIInChI=1S/3C9H21N.C3H8O.H3O4P/c3*1-3-4-5-6-7-8-9-10-2;1-3(2)4;1-5(2,3)4/h3*10H,3-9H2,1-2H3;3-4H,1-2H3;(H3,1,2,3,4)
InChIKeyLCCLEFXMAVTMOC-UHFFFAOYSA-N
MW587.91 g/mol
LogP7.16
Rot. Bonds21

About tris(N-methyloctan-1-amine);phosphoric acid;propan-2-ol

tris(N-methyloctan-1-amine);phosphoric acid;propan-2-ol (PubChem CID 175090392) has the molecular formula C30H74N3O5P and a molecular weight of 587.91 g/mol. Its IUPAC name is tris(N-methyloctan-1-amine);phosphoric acid;propan-2-ol.

Molecular Properties

Compound Nametris(N-methyloctan-1-amine);phosphoric acid;propan-2-ol
PubChem CID175090392
Molecular FormulaC30H74N3O5P
Molecular Weight587.91 g/mol
Exact Mass587.54
IUPAC Nametris(N-methyloctan-1-amine);phosphoric acid;propan-2-ol
SMILESCC(C)O.CCCCCCCCNC.CCCCCCCCNC.CCCCCCCCNC.O=P(O)(O)O
InChIInChI=1S/3C9H21N.C3H8O.H3O4P/c3*1-3-4-5-6-7-8-9-10-2;1-3(2)4;1-5(2,3)4/h3*10H,3-9H2,1-2H3;3-4H,1-2H3;(H3,1,2,3,4)
InChIKeyLCCLEFXMAVTMOC-UHFFFAOYSA-N
XLogP7.16
TPSA134.08 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500587.91
LogP ≤ 57.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

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-methyldodecan-1-amine);phosphoric acid
CID 175134049
N-methylpentan-1-amine;phosphoric acid
CID 175529105
N-methyltriacontan-1-amine
CID 19840895
N-octylheptadecan-1-amine;phosphoric acid
CID 174994619
hydroxylamine;N-methyloctan-1-amine
CID 144676839
dodecane;phosphoric acid
CID 88801558
dihydroxy(oxo)phosphanium;N-methyloctadecan-1-amine
CID 19904990
ethane;N-methylnonan-1-amine;2-methylpropanal
CID 166555582
dodecylphosphonic acid;phosphoric acid
CID 88779225
N-methyloctan-1-amine;propan-1-ol
CID 88540071
N-methyltridecan-1-amine;molecular hydrogen
CID 153363446
octane;propan-2-ol
CID 160746796

Frequently Asked Questions

What is the IUPAC name of tris(N-methyloctan-1-amine);phosphoric acid;propan-2-ol?
The IUPAC name of tris(N-methyloctan-1-amine);phosphoric acid;propan-2-ol (CID 175090392) is tris(N-methyloctan-1-amine);phosphoric acid;propan-2-ol.
What is the SMILES notation for tris(N-methyloctan-1-amine);phosphoric acid;propan-2-ol?
The canonical SMILES for tris(N-methyloctan-1-amine);phosphoric acid;propan-2-ol is CC(C)O.CCCCCCCCNC.CCCCCCCCNC.CCCCCCCCNC.O=P(O)(O)O.
What is the InChIKey of tris(N-methyloctan-1-amine);phosphoric acid;propan-2-ol?
The InChIKey is LCCLEFXMAVTMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H21N.C3H8O.H3O4P/c3*1-3-4-5-6-7-8-9-10-2;1-3(2)4;1-5(2,3)4/h3*10H,3-9H2,1-2H3;3-4H,1-2H3;(H3,1,2,3,4).
What are the key properties of tris(N-methyloctan-1-amine);phosphoric acid;propan-2-ol?
tris(N-methyloctan-1-amine);phosphoric acid;propan-2-ol has a molecular weight of 587.91 g/mol, XLogP of 7.16, 21 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tris(N-methyloctan-1-amine);phosphoric acid;propan-2-ol is sourced from PubChem (CID 175090392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).