(adamantane-1-carbonylamino)-dodecyl-diethylazanium

C27H51N2O+ — CID 70586459

IUPAC(adamantane-1-carbonylamino)-dodecyl-diethylazanium
SMILESCCCCCCCCCCCC[N+](CC)(CC)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H50N2O/c1-4-7-8-9-10-11-12-13-14-15-16-29(5-2,6-3)28-26(30)27-20-23-17-24(21-27)19-25(18-23)22-27/h23-25H,4-22H2,1-3H3/p+1
InChIKeyIHGOQCBJUQDYBH-UHFFFAOYSA-O
MW419.72 g/mol
LogP7.01
Rot. Bonds15

About (adamantane-1-carbonylamino)-dodecyl-diethylazanium

(adamantane-1-carbonylamino)-dodecyl-diethylazanium (PubChem CID 70586459) has the molecular formula C27H51N2O+ and a molecular weight of 419.72 g/mol. Its IUPAC name is (adamantane-1-carbonylamino)-dodecyl-diethylazanium.

Molecular Properties

Compound Name(adamantane-1-carbonylamino)-dodecyl-diethylazanium
PubChem CID70586459
Molecular FormulaC27H51N2O+
Molecular Weight419.72 g/mol
Exact Mass419.40
IUPAC Name(adamantane-1-carbonylamino)-dodecyl-diethylazanium
SMILESCCCCCCCCCCCC[N+](CC)(CC)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H50N2O/c1-4-7-8-9-10-11-12-13-14-15-16-29(5-2,6-3)28-26(30)27-20-23-17-24(21-27)19-25(18-23)22-27/h23-25H,4-22H2,1-3H3/p+1
InChIKeyIHGOQCBJUQDYBH-UHFFFAOYSA-O
XLogP7.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.72
LogP ≤ 57.01
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'}

Analyze (adamantane-1-carbonylamino)-dodecyl-diethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(adamantane-1-carbonylamino)-diethyl-tetradecylazanium bromide
CID 70586206
(adamantane-1-carbonylamino)-dimethyl-tridecylazanium
CID 70587165
(adamantane-1-carbonylamino)-butan-2-yl-ethyl-undecylazanium
CID 70585549
(adamantane-1-carbonylamino)-butan-2-yl-decyl-ethylazanium chloride
CID 70587260
3-(adamantane-1-carbonylamino)propyl-dodecyl-dimethylazanium
CID 54370824
1-(1-adamantyl)heptan-1-one
CID 12572511
1-(1-adamantyl)hexadecan-1-one
CID 68814604
N-heptan-2-yladamantane-1-carboxamide
CID 4093732
[1-(1-adamantyl)-1-oxopropan-2-yl]-dimethyl-octadecylazanium bromide
CID 88830585
2-(adamantane-1-carbonyloxy)ethyl-dodecyl-dimethylazanium bromide
CID 70628153
1-(1-adamantyl)pentan-1-one
CID 526927
tridecyl adamantane-1-carboxylate
CID 585445

Frequently Asked Questions

What is the IUPAC name of (adamantane-1-carbonylamino)-dodecyl-diethylazanium?
The IUPAC name of (adamantane-1-carbonylamino)-dodecyl-diethylazanium (CID 70586459) is (adamantane-1-carbonylamino)-dodecyl-diethylazanium.
What is the SMILES notation for (adamantane-1-carbonylamino)-dodecyl-diethylazanium?
The canonical SMILES for (adamantane-1-carbonylamino)-dodecyl-diethylazanium is CCCCCCCCCCCC[N+](CC)(CC)NC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (adamantane-1-carbonylamino)-dodecyl-diethylazanium?
The InChIKey is IHGOQCBJUQDYBH-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H50N2O/c1-4-7-8-9-10-11-12-13-14-15-16-29(5-2,6-3)28-26(30)27-20-23-17-24(21-27)19-25(18-23)22-27/h23-25H,4-22H2,1-3H3/p+1.
What are the key properties of (adamantane-1-carbonylamino)-dodecyl-diethylazanium?
(adamantane-1-carbonylamino)-dodecyl-diethylazanium has a molecular weight of 419.72 g/mol, XLogP of 7.01, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (adamantane-1-carbonylamino)-dodecyl-diethylazanium is sourced from PubChem (CID 70586459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).