tris(N-butylbutan-1-amine);methanol;phosphoric acid;trihydrate

C27H78N3O10P — CID 173413745

IUPACtris(N-butylbutan-1-amine);methanol;phosphoric acid;trihydrate
SMILESCCCCNCCCC.CCCCNCCCC.CCCCNCCCC.CO.CO.CO.O.O.O.O=P(O)(O)O
InChIInChI=1S/3C8H19N.3CH4O.H3O4P.3H2O/c3*1-3-5-7-9-8-6-4-2;3*1-2;1-5(2,3)4;;;/h3*9H,3-8H2,1-2H3;3*2H,1H3;(H3,1,2,3,4);3*1H2
InChIKeyGDSMMNWCHRGCSJ-UHFFFAOYSA-N
MW635.91 g/mol
LogP1.95
Rot. Bonds18

About tris(N-butylbutan-1-amine);methanol;phosphoric acid;trihydrate

tris(N-butylbutan-1-amine);methanol;phosphoric acid;trihydrate (PubChem CID 173413745) has the molecular formula C27H78N3O10P and a molecular weight of 635.91 g/mol. Its IUPAC name is tris(N-butylbutan-1-amine);methanol;phosphoric acid;trihydrate.

Molecular Properties

Compound Nametris(N-butylbutan-1-amine);methanol;phosphoric acid;trihydrate
PubChem CID173413745
Molecular FormulaC27H78N3O10P
Molecular Weight635.91 g/mol
Exact Mass635.54
IUPAC Nametris(N-butylbutan-1-amine);methanol;phosphoric acid;trihydrate
SMILESCCCCNCCCC.CCCCNCCCC.CCCCNCCCC.CO.CO.CO.O.O.O.O=P(O)(O)O
InChIInChI=1S/3C8H19N.3CH4O.H3O4P.3H2O/c3*1-3-5-7-9-8-6-4-2;3*1-2;1-5(2,3)4;;;/h3*9H,3-8H2,1-2H3;3*2H,1H3;(H3,1,2,3,4);3*1H2
InChIKeyGDSMMNWCHRGCSJ-UHFFFAOYSA-N
XLogP1.95
TPSA269.04 Ų
H-Bond Donors9
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.91
LogP ≤ 51.95
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 107

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-octylheptadecan-1-amine;phosphoric acid
CID 174994619
N'-butyl-N-propylethane-1,2-diamine
CID 54806979
N-butylbutan-1-amine;hydrochloride
CID 3083954
N-butylbutan-1-amine;propan-1-ol
CID 174657089
methane;pentadecane;phosphoric acid;hydrate
CID 173085689
ethane;henicosane;phosphoric acid;hydrate
CID 173085892
acetamide;N-butylbutan-1-amine
CID 172792447
butan-2-one;N-butylbutan-1-amine
CID 161180085
potassium;N-butylbutan-1-amine;hydride
CID 174461538
dodecane;phosphoric acid
CID 88801558
6-(butylamino)hexyl-ethoxyphosphinic acid
CID 155661164
docosane;ethane;henicosane;methane;phosphoric acid;dihydrate
CID 173171736

Frequently Asked Questions

What is the IUPAC name of tris(N-butylbutan-1-amine);methanol;phosphoric acid;trihydrate?
The IUPAC name of tris(N-butylbutan-1-amine);methanol;phosphoric acid;trihydrate (CID 173413745) is tris(N-butylbutan-1-amine);methanol;phosphoric acid;trihydrate.
What is the SMILES notation for tris(N-butylbutan-1-amine);methanol;phosphoric acid;trihydrate?
The canonical SMILES for tris(N-butylbutan-1-amine);methanol;phosphoric acid;trihydrate is CCCCNCCCC.CCCCNCCCC.CCCCNCCCC.CO.CO.CO.O.O.O.O=P(O)(O)O.
What is the InChIKey of tris(N-butylbutan-1-amine);methanol;phosphoric acid;trihydrate?
The InChIKey is GDSMMNWCHRGCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C8H19N.3CH4O.H3O4P.3H2O/c3*1-3-5-7-9-8-6-4-2;3*1-2;1-5(2,3)4;;;/h3*9H,3-8H2,1-2H3;3*2H,1H3;(H3,1,2,3,4);3*1H2.
What are the key properties of tris(N-butylbutan-1-amine);methanol;phosphoric acid;trihydrate?
tris(N-butylbutan-1-amine);methanol;phosphoric acid;trihydrate has a molecular weight of 635.91 g/mol, XLogP of 1.95, 18 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris(N-butylbutan-1-amine);methanol;phosphoric acid;trihydrate is sourced from PubChem (CID 173413745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).