[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-(3-propan-2-yloxypropyl)azanium

C14H26NO3S+ — CID 2119636

IUPAC[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-(3-propan-2-yloxypropyl)azanium
SMILESCC(C)OCCC[NH2+]C[C@H](O)COCc1cccs1
InChIInChI=1S/C14H25NO3S/c1-12(2)18-7-4-6-15-9-13(16)10-17-11-14-5-3-8-19-14/h3,5,8,12-13,15-16H,4,6-7,9-11H2,1-2H3/p+1/t13-/m0/s1
InChIKeyNQLMAOBYIXPPIN-ZDUSSCGKSA-O
MW288.43 g/mol
LogP1.00
Rot. Bonds11

About [(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-(3-propan-2-yloxypropyl)azanium

[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-(3-propan-2-yloxypropyl)azanium (PubChem CID 2119636) has the molecular formula C14H26NO3S+ and a molecular weight of 288.43 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-(3-propan-2-yloxypropyl)azanium.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-(3-propan-2-yloxypropyl)azanium
PubChem CID2119636
Molecular FormulaC14H26NO3S+
Molecular Weight288.43 g/mol
Exact Mass288.16
IUPAC Name[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-(3-propan-2-yloxypropyl)azanium
SMILESCC(C)OCCC[NH2+]C[C@H](O)COCc1cccs1
InChIInChI=1S/C14H25NO3S/c1-12(2)18-7-4-6-15-9-13(16)10-17-11-14-5-3-8-19-14/h3,5,8,12-13,15-16H,4,6-7,9-11H2,1-2H3/p+1/t13-/m0/s1
InChIKeyNQLMAOBYIXPPIN-ZDUSSCGKSA-O
XLogP1.00
TPSA55.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-(3-propan-2-yloxypropyl)azanium?
The IUPAC name of [(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-(3-propan-2-yloxypropyl)azanium (CID 2119636) is [(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-(3-propan-2-yloxypropyl)azanium.
What is the SMILES notation for [(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-(3-propan-2-yloxypropyl)azanium?
The canonical SMILES for [(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-(3-propan-2-yloxypropyl)azanium is CC(C)OCCC[NH2+]C[C@H](O)COCc1cccs1.
What is the InChIKey of [(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-(3-propan-2-yloxypropyl)azanium?
The InChIKey is NQLMAOBYIXPPIN-ZDUSSCGKSA-O. The full InChI is InChI=1S/C14H25NO3S/c1-12(2)18-7-4-6-15-9-13(16)10-17-11-14-5-3-8-19-14/h3,5,8,12-13,15-16H,4,6-7,9-11H2,1-2H3/p+1/t13-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-(3-propan-2-yloxypropyl)azanium?
[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-(3-propan-2-yloxypropyl)azanium has a molecular weight of 288.43 g/mol, XLogP of 1.00, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-(3-propan-2-yloxypropyl)azanium is sourced from PubChem (CID 2119636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).