tris(N-methyldodecan-1-amine);phosphoric acid

C39H90N3O4P — CID 175134049

IUPACtris(N-methyldodecan-1-amine);phosphoric acid
SMILESCCCCCCCCCCCCNC.CCCCCCCCCCCCNC.CCCCCCCCCCCCNC.O=P(O)(O)O
InChIInChI=1S/3C13H29N.H3O4P/c3*1-3-4-5-6-7-8-9-10-11-12-13-14-2;1-5(2,3)4/h3*14H,3-13H2,1-2H3;(H3,1,2,3,4)
InChIKeyXWXKNPZSSLWSLS-UHFFFAOYSA-N
MW696.14 g/mol
LogP11.45
Rot. Bonds33

About tris(N-methyldodecan-1-amine);phosphoric acid

tris(N-methyldodecan-1-amine);phosphoric acid (PubChem CID 175134049) has the molecular formula C39H90N3O4P and a molecular weight of 696.14 g/mol. Its IUPAC name is tris(N-methyldodecan-1-amine);phosphoric acid.

Molecular Properties

Compound Nametris(N-methyldodecan-1-amine);phosphoric acid
PubChem CID175134049
Molecular FormulaC39H90N3O4P
Molecular Weight696.14 g/mol
Exact Mass695.67
IUPAC Nametris(N-methyldodecan-1-amine);phosphoric acid
SMILESCCCCCCCCCCCCNC.CCCCCCCCCCCCNC.CCCCCCCCCCCCNC.O=P(O)(O)O
InChIInChI=1S/3C13H29N.H3O4P/c3*1-3-4-5-6-7-8-9-10-11-12-13-14-2;1-5(2,3)4/h3*14H,3-13H2,1-2H3;(H3,1,2,3,4)
InChIKeyXWXKNPZSSLWSLS-UHFFFAOYSA-N
XLogP11.45
TPSA113.85 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.14
LogP ≤ 511.45
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

N-methylpentan-1-amine;phosphoric acid
CID 175529105
tris(N-methyloctan-1-amine);phosphoric acid;propan-2-ol
CID 175090392
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
dodecylphosphonic acid;phosphoric acid
CID 88779225
N-methyloctan-1-amine;propan-1-ol
CID 88540071
N-methyltridecan-1-amine;molecular hydrogen
CID 153363446
N-methylheptan-1-amine;molecular hydrogen;propane
CID 144955567
hexylphosphonic acid;octylphosphonic acid
CID 155346901

Frequently Asked Questions

What is the IUPAC name of tris(N-methyldodecan-1-amine);phosphoric acid?
The IUPAC name of tris(N-methyldodecan-1-amine);phosphoric acid (CID 175134049) is tris(N-methyldodecan-1-amine);phosphoric acid.
What is the SMILES notation for tris(N-methyldodecan-1-amine);phosphoric acid?
The canonical SMILES for tris(N-methyldodecan-1-amine);phosphoric acid is CCCCCCCCCCCCNC.CCCCCCCCCCCCNC.CCCCCCCCCCCCNC.O=P(O)(O)O.
What is the InChIKey of tris(N-methyldodecan-1-amine);phosphoric acid?
The InChIKey is XWXKNPZSSLWSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/3C13H29N.H3O4P/c3*1-3-4-5-6-7-8-9-10-11-12-13-14-2;1-5(2,3)4/h3*14H,3-13H2,1-2H3;(H3,1,2,3,4).
What are the key properties of tris(N-methyldodecan-1-amine);phosphoric acid?
tris(N-methyldodecan-1-amine);phosphoric acid has a molecular weight of 696.14 g/mol, XLogP of 11.45, 33 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(N-methyldodecan-1-amine);phosphoric acid is sourced from PubChem (CID 175134049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).