tris(dodecan-1-amine);trihydroxy(sulfanylidene)-λ5-phosphane

C36H84N3O3PS — CID 175247763

IUPACtris(dodecan-1-amine);trihydroxy(sulfanylidene)-λ5-phosphane
SMILESCCCCCCCCCCCCN.CCCCCCCCCCCCN.CCCCCCCCCCCCN.OP(O)(O)=S
InChIInChI=1S/3C12H27N.H3O3PS/c3*1-2-3-4-5-6-7-8-9-10-11-12-13;1-4(2,3)5/h3*2-13H2,1H3;(H3,1,2,3,5)
InChIKeyPHOQTEZKQMMERE-UHFFFAOYSA-N
MW670.13 g/mol
LogP10.79
Rot. Bonds30

About tris(dodecan-1-amine);trihydroxy(sulfanylidene)-λ5-phosphane

tris(dodecan-1-amine);trihydroxy(sulfanylidene)-λ5-phosphane (PubChem CID 175247763) has the molecular formula C36H84N3O3PS and a molecular weight of 670.13 g/mol. Its IUPAC name is tris(dodecan-1-amine);trihydroxy(sulfanylidene)-λ5-phosphane.

Molecular Properties

Compound Nametris(dodecan-1-amine);trihydroxy(sulfanylidene)-λ5-phosphane
PubChem CID175247763
Molecular FormulaC36H84N3O3PS
Molecular Weight670.13 g/mol
Exact Mass669.60
IUPAC Nametris(dodecan-1-amine);trihydroxy(sulfanylidene)-λ5-phosphane
SMILESCCCCCCCCCCCCN.CCCCCCCCCCCCN.CCCCCCCCCCCCN.OP(O)(O)=S
InChIInChI=1S/3C12H27N.H3O3PS/c3*1-2-3-4-5-6-7-8-9-10-11-12-13;1-4(2,3)5/h3*2-13H2,1H3;(H3,1,2,3,5)
InChIKeyPHOQTEZKQMMERE-UHFFFAOYSA-N
XLogP10.79
TPSA138.75 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.13
LogP ≤ 510.79
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

tris(hexadecan-1-amine);phosphoric acid
CID 173300602
hexan-1-amine;phosphoric acid
CID 173003303
bis(octadecane);bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc
CID 173005691
dodecan-1-amine;hydroxylamine
CID 175960605
butane-1,4-diamine;hexan-1-amine
CID 162097736
tridecan-1-amine;undecan-1-amine
CID 23045943
bis(hexane);tris(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 173222467
decan-1-amine;hexan-1-amine
CID 162216125
hexacosan-1-amine
CID 14550481
dotetracontan-1-amine
CID 14550497
decane;decane-1,10-diamine;methanediamine
CID 158649191
tetracosan-1-amine;hydrobromide
CID 175600580

Frequently Asked Questions

What is the IUPAC name of tris(dodecan-1-amine);trihydroxy(sulfanylidene)-λ5-phosphane?
The IUPAC name of tris(dodecan-1-amine);trihydroxy(sulfanylidene)-λ5-phosphane (CID 175247763) is tris(dodecan-1-amine);trihydroxy(sulfanylidene)-λ5-phosphane.
What is the SMILES notation for tris(dodecan-1-amine);trihydroxy(sulfanylidene)-λ5-phosphane?
The canonical SMILES for tris(dodecan-1-amine);trihydroxy(sulfanylidene)-λ5-phosphane is CCCCCCCCCCCCN.CCCCCCCCCCCCN.CCCCCCCCCCCCN.OP(O)(O)=S.
What is the InChIKey of tris(dodecan-1-amine);trihydroxy(sulfanylidene)-λ5-phosphane?
The InChIKey is PHOQTEZKQMMERE-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H27N.H3O3PS/c3*1-2-3-4-5-6-7-8-9-10-11-12-13;1-4(2,3)5/h3*2-13H2,1H3;(H3,1,2,3,5).
What are the key properties of tris(dodecan-1-amine);trihydroxy(sulfanylidene)-λ5-phosphane?
tris(dodecan-1-amine);trihydroxy(sulfanylidene)-λ5-phosphane has a molecular weight of 670.13 g/mol, XLogP of 10.79, 30 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(dodecan-1-amine);trihydroxy(sulfanylidene)-λ5-phosphane is sourced from PubChem (CID 175247763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).