(adamantane-1-carbonylamino)-butan-2-yl-decyl-ethylazanium chloride

C27H51ClN2O — CID 70587260

IUPAC(adamantane-1-carbonylamino)-butan-2-yl-decyl-ethylazanium chloride
SMILESCCCCCCCCCC[N+](CC)(NC(=O)C12CC3CC(CC(C3)C1)C2)C(C)CC.[Cl-]
InChIInChI=1S/C27H50N2O.ClH/c1-5-8-9-10-11-12-13-14-15-29(7-3,22(4)6-2)28-26(30)27-19-23-16-24(20-27)18-25(17-23)21-27;/h22-25H,5-21H2,1-4H3;1H
InChIKeyWWOPQBKWEREZRS-UHFFFAOYSA-N
MW455.17 g/mol
LogP4.01
Rot. Bonds14

About (adamantane-1-carbonylamino)-butan-2-yl-decyl-ethylazanium chloride

(adamantane-1-carbonylamino)-butan-2-yl-decyl-ethylazanium chloride (PubChem CID 70587260) has the molecular formula C27H51ClN2O and a molecular weight of 455.17 g/mol. Its IUPAC name is (adamantane-1-carbonylamino)-butan-2-yl-decyl-ethylazanium chloride.

Molecular Properties

Compound Name(adamantane-1-carbonylamino)-butan-2-yl-decyl-ethylazanium chloride
PubChem CID70587260
Molecular FormulaC27H51ClN2O
Molecular Weight455.17 g/mol
Exact Mass454.37
IUPAC Name(adamantane-1-carbonylamino)-butan-2-yl-decyl-ethylazanium chloride
SMILESCCCCCCCCCC[N+](CC)(NC(=O)C12CC3CC(CC(C3)C1)C2)C(C)CC.[Cl-]
InChIInChI=1S/C27H50N2O.ClH/c1-5-8-9-10-11-12-13-14-15-29(7-3,22(4)6-2)28-26(30)27-19-23-16-24(20-27)18-25(17-23)21-27;/h22-25H,5-21H2,1-4H3;1H
InChIKeyWWOPQBKWEREZRS-UHFFFAOYSA-N
XLogP4.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.17
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (adamantane-1-carbonylamino)-butan-2-yl-decyl-ethylazanium chloride?
The IUPAC name of (adamantane-1-carbonylamino)-butan-2-yl-decyl-ethylazanium chloride (CID 70587260) is (adamantane-1-carbonylamino)-butan-2-yl-decyl-ethylazanium chloride.
What is the SMILES notation for (adamantane-1-carbonylamino)-butan-2-yl-decyl-ethylazanium chloride?
The canonical SMILES for (adamantane-1-carbonylamino)-butan-2-yl-decyl-ethylazanium chloride is CCCCCCCCCC[N+](CC)(NC(=O)C12CC3CC(CC(C3)C1)C2)C(C)CC.[Cl-].
What is the InChIKey of (adamantane-1-carbonylamino)-butan-2-yl-decyl-ethylazanium chloride?
The InChIKey is WWOPQBKWEREZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N2O.ClH/c1-5-8-9-10-11-12-13-14-15-29(7-3,22(4)6-2)28-26(30)27-19-23-16-24(20-27)18-25(17-23)21-27;/h22-25H,5-21H2,1-4H3;1H.
What are the key properties of (adamantane-1-carbonylamino)-butan-2-yl-decyl-ethylazanium chloride?
(adamantane-1-carbonylamino)-butan-2-yl-decyl-ethylazanium chloride has a molecular weight of 455.17 g/mol, XLogP of 4.01, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (adamantane-1-carbonylamino)-butan-2-yl-decyl-ethylazanium chloride is sourced from PubChem (CID 70587260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).