rubidium(1+);3-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzene-4-id-1-amine

C13H20N3Rb — CID 58699950

IUPACrubidium(1+);3-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzene-4-id-1-amine
SMILESC[C@@H]1CN(c2[c-]ccc(N)c2)C[C@H](C)N1C.[Rb+]
InChIInChI=1S/C13H20N3.Rb/c1-10-8-16(9-11(2)15(10)3)13-6-4-5-12(14)7-13;/h4-5,7,10-11H,8-9,14H2,1-3H3;/q-1;+1/t10-,11+;
InChIKeyDATWOBJNOXNBHZ-NJJJQDLFSA-N
MW303.79 g/mol
LogP-1.40
Rot. Bonds1

About rubidium(1+);3-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzene-4-id-1-amine

rubidium(1+);3-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzene-4-id-1-amine (PubChem CID 58699950) has the molecular formula C13H20N3Rb and a molecular weight of 303.79 g/mol. Its IUPAC name is rubidium(1+);3-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzene-4-id-1-amine.

Molecular Properties

Compound Namerubidium(1+);3-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzene-4-id-1-amine
PubChem CID58699950
Molecular FormulaC13H20N3Rb
Molecular Weight303.79 g/mol
Exact Mass303.08
IUPAC Namerubidium(1+);3-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzene-4-id-1-amine
SMILESC[C@@H]1CN(c2[c-]ccc(N)c2)C[C@H](C)N1C.[Rb+]
InChIInChI=1S/C13H20N3.Rb/c1-10-8-16(9-11(2)15(10)3)13-6-4-5-12(14)7-13;/h4-5,7,10-11H,8-9,14H2,1-3H3;/q-1;+1/t10-,11+;
InChIKeyDATWOBJNOXNBHZ-NJJJQDLFSA-N
XLogP-1.40
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 5-1.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of rubidium(1+);3-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzene-4-id-1-amine?
The IUPAC name of rubidium(1+);3-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzene-4-id-1-amine (CID 58699950) is rubidium(1+);3-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzene-4-id-1-amine.
What is the SMILES notation for rubidium(1+);3-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzene-4-id-1-amine?
The canonical SMILES for rubidium(1+);3-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzene-4-id-1-amine is C[C@@H]1CN(c2[c-]ccc(N)c2)C[C@H](C)N1C.[Rb+].
What is the InChIKey of rubidium(1+);3-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzene-4-id-1-amine?
The InChIKey is DATWOBJNOXNBHZ-NJJJQDLFSA-N. The full InChI is InChI=1S/C13H20N3.Rb/c1-10-8-16(9-11(2)15(10)3)13-6-4-5-12(14)7-13;/h4-5,7,10-11H,8-9,14H2,1-3H3;/q-1;+1/t10-,11+;.
What are the key properties of rubidium(1+);3-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzene-4-id-1-amine?
rubidium(1+);3-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzene-4-id-1-amine has a molecular weight of 303.79 g/mol, XLogP of -1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for rubidium(1+);3-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzene-4-id-1-amine is sourced from PubChem (CID 58699950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).