[(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-[(2R)-2-hydroxypropyl]azanium

C13H26NO+ — CID 11921191

IUPAC[(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-[(2R)-2-hydroxypropyl]azanium
SMILESC[C@@H](O)C[NH2+][C@@H]1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C13H25NO/c1-10(15)9-14-13-7-6-11-4-2-3-5-12(11)8-13/h10-15H,2-9H2,1H3/p+1/t10-,11+,12-,13-/m1/s1
InChIKeyKECTVXVORSLESR-YVECIDJPSA-O
MW212.36 g/mol
LogP1.29
Rot. Bonds3

About [(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-[(2R)-2-hydroxypropyl]azanium

[(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-[(2R)-2-hydroxypropyl]azanium (PubChem CID 11921191) has the molecular formula C13H26NO+ and a molecular weight of 212.36 g/mol. Its IUPAC name is [(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-[(2R)-2-hydroxypropyl]azanium.

Molecular Properties

Compound Name[(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-[(2R)-2-hydroxypropyl]azanium
PubChem CID11921191
Molecular FormulaC13H26NO+
Molecular Weight212.36 g/mol
Exact Mass212.20
IUPAC Name[(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-[(2R)-2-hydroxypropyl]azanium
SMILESC[C@@H](O)C[NH2+][C@@H]1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C13H25NO/c1-10(15)9-14-13-7-6-11-4-2-3-5-12(11)8-13/h10-15H,2-9H2,1H3/p+1/t10-,11+,12-,13-/m1/s1
InChIKeyKECTVXVORSLESR-YVECIDJPSA-O
XLogP1.29
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-[(2R)-2-hydroxypropyl]azanium?
The IUPAC name of [(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-[(2R)-2-hydroxypropyl]azanium (CID 11921191) is [(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-[(2R)-2-hydroxypropyl]azanium.
What is the SMILES notation for [(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-[(2R)-2-hydroxypropyl]azanium?
The canonical SMILES for [(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-[(2R)-2-hydroxypropyl]azanium is C[C@@H](O)C[NH2+][C@@H]1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of [(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-[(2R)-2-hydroxypropyl]azanium?
The InChIKey is KECTVXVORSLESR-YVECIDJPSA-O. The full InChI is InChI=1S/C13H25NO/c1-10(15)9-14-13-7-6-11-4-2-3-5-12(11)8-13/h10-15H,2-9H2,1H3/p+1/t10-,11+,12-,13-/m1/s1.
What are the key properties of [(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-[(2R)-2-hydroxypropyl]azanium?
[(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-[(2R)-2-hydroxypropyl]azanium has a molecular weight of 212.36 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-[(2R)-2-hydroxypropyl]azanium is sourced from PubChem (CID 11921191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).