[2-amino-4-[5-[3-(cyclohexylmethoxy)propyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate

C19H34NO5PS — CID 66672834

IUPAC[2-amino-4-[5-[3-(cyclohexylmethoxy)propyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
SMILESCC(N)(CCc1ccc(CCCOCC2CCCCC2)s1)COP(=O)(O)O
InChIInChI=1S/C19H34NO5PS/c1-19(20,15-25-26(21,22)23)12-11-18-10-9-17(27-18)8-5-13-24-14-16-6-3-2-4-7-16/h9-10,16H,2-8,11-15,20H2,1H3,(H2,21,22,23)
InChIKeyMQMYKBWAUDZMPQ-UHFFFAOYSA-N
MW419.52 g/mol
LogP4.04
Rot. Bonds12

About [2-amino-4-[5-[3-(cyclohexylmethoxy)propyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate

[2-amino-4-[5-[3-(cyclohexylmethoxy)propyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate (PubChem CID 66672834) has the molecular formula C19H34NO5PS and a molecular weight of 419.52 g/mol. Its IUPAC name is [2-amino-4-[5-[3-(cyclohexylmethoxy)propyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-4-[5-[3-(cyclohexylmethoxy)propyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
PubChem CID66672834
Molecular FormulaC19H34NO5PS
Molecular Weight419.52 g/mol
Exact Mass419.19
IUPAC Name[2-amino-4-[5-[3-(cyclohexylmethoxy)propyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
SMILESCC(N)(CCc1ccc(CCCOCC2CCCCC2)s1)COP(=O)(O)O
InChIInChI=1S/C19H34NO5PS/c1-19(20,15-25-26(21,22)23)12-11-18-10-9-17(27-18)8-5-13-24-14-16-6-3-2-4-7-16/h9-10,16H,2-8,11-15,20H2,1H3,(H2,21,22,23)
InChIKeyMQMYKBWAUDZMPQ-UHFFFAOYSA-N
XLogP4.04
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.04
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[5-[3-(cyclohexylmethoxy)propyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate?
The IUPAC name of [2-amino-4-[5-[3-(cyclohexylmethoxy)propyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate (CID 66672834) is [2-amino-4-[5-[3-(cyclohexylmethoxy)propyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-4-[5-[3-(cyclohexylmethoxy)propyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-4-[5-[3-(cyclohexylmethoxy)propyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate is CC(N)(CCc1ccc(CCCOCC2CCCCC2)s1)COP(=O)(O)O.
What is the InChIKey of [2-amino-4-[5-[3-(cyclohexylmethoxy)propyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate?
The InChIKey is MQMYKBWAUDZMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34NO5PS/c1-19(20,15-25-26(21,22)23)12-11-18-10-9-17(27-18)8-5-13-24-14-16-6-3-2-4-7-16/h9-10,16H,2-8,11-15,20H2,1H3,(H2,21,22,23).
What are the key properties of [2-amino-4-[5-[3-(cyclohexylmethoxy)propyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate?
[2-amino-4-[5-[3-(cyclohexylmethoxy)propyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate has a molecular weight of 419.52 g/mol, XLogP of 4.04, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[5-[3-(cyclohexylmethoxy)propyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate is sourced from PubChem (CID 66672834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).