[(2S)-2-(1-adamantyl)-2-hydroxyethyl]-bis(2-hydroxyethyl)azanium

C16H30NO3+ — CID 6928490

IUPAC[(2S)-2-(1-adamantyl)-2-hydroxyethyl]-bis(2-hydroxyethyl)azanium
SMILESOCC[NH+](CCO)C[C@@H](O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H29NO3/c18-3-1-17(2-4-19)11-15(20)16-8-12-5-13(9-16)7-14(6-12)10-16/h12-15,18-20H,1-11H2/p+1/t12?,13?,14?,15-,16?/m1/s1
InChIKeyZGISWIFWLNZUIQ-IBHBGHMQSA-O
MW284.42 g/mol
LogP-0.57
Rot. Bonds7

About [(2S)-2-(1-adamantyl)-2-hydroxyethyl]-bis(2-hydroxyethyl)azanium

[(2S)-2-(1-adamantyl)-2-hydroxyethyl]-bis(2-hydroxyethyl)azanium (PubChem CID 6928490) has the molecular formula C16H30NO3+ and a molecular weight of 284.42 g/mol. Its IUPAC name is [(2S)-2-(1-adamantyl)-2-hydroxyethyl]-bis(2-hydroxyethyl)azanium.

Molecular Properties

Compound Name[(2S)-2-(1-adamantyl)-2-hydroxyethyl]-bis(2-hydroxyethyl)azanium
PubChem CID6928490
Molecular FormulaC16H30NO3+
Molecular Weight284.42 g/mol
Exact Mass284.22
IUPAC Name[(2S)-2-(1-adamantyl)-2-hydroxyethyl]-bis(2-hydroxyethyl)azanium
SMILESOCC[NH+](CCO)C[C@@H](O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H29NO3/c18-3-1-17(2-4-19)11-15(20)16-8-12-5-13(9-16)7-14(6-12)10-16/h12-15,18-20H,1-11H2/p+1/t12?,13?,14?,15-,16?/m1/s1
InChIKeyZGISWIFWLNZUIQ-IBHBGHMQSA-O
XLogP-0.57
TPSA65.13 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(1-adamantyl)-2-hydroxyethyl]-bis(2-hydroxyethyl)azanium?
The IUPAC name of [(2S)-2-(1-adamantyl)-2-hydroxyethyl]-bis(2-hydroxyethyl)azanium (CID 6928490) is [(2S)-2-(1-adamantyl)-2-hydroxyethyl]-bis(2-hydroxyethyl)azanium.
What is the SMILES notation for [(2S)-2-(1-adamantyl)-2-hydroxyethyl]-bis(2-hydroxyethyl)azanium?
The canonical SMILES for [(2S)-2-(1-adamantyl)-2-hydroxyethyl]-bis(2-hydroxyethyl)azanium is OCC[NH+](CCO)C[C@@H](O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(2S)-2-(1-adamantyl)-2-hydroxyethyl]-bis(2-hydroxyethyl)azanium?
The InChIKey is ZGISWIFWLNZUIQ-IBHBGHMQSA-O. The full InChI is InChI=1S/C16H29NO3/c18-3-1-17(2-4-19)11-15(20)16-8-12-5-13(9-16)7-14(6-12)10-16/h12-15,18-20H,1-11H2/p+1/t12?,13?,14?,15-,16?/m1/s1.
What are the key properties of [(2S)-2-(1-adamantyl)-2-hydroxyethyl]-bis(2-hydroxyethyl)azanium?
[(2S)-2-(1-adamantyl)-2-hydroxyethyl]-bis(2-hydroxyethyl)azanium has a molecular weight of 284.42 g/mol, XLogP of -0.57, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(1-adamantyl)-2-hydroxyethyl]-bis(2-hydroxyethyl)azanium is sourced from PubChem (CID 6928490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).