(adamantane-1-carbonylamino)-dimethyl-tridecylazanium

C26H49N2O+ — CID 70587165

IUPAC(adamantane-1-carbonylamino)-dimethyl-tridecylazanium
SMILESCCCCCCCCCCCCC[N+](C)(C)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H48N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-28(2,3)27-25(29)26-19-22-16-23(20-26)18-24(17-22)21-26/h22-24H,4-21H2,1-3H3/p+1
InChIKeyQFLKIKLTTYZNJC-UHFFFAOYSA-O
MW405.69 g/mol
LogP6.62
Rot. Bonds14

About (adamantane-1-carbonylamino)-dimethyl-tridecylazanium

(adamantane-1-carbonylamino)-dimethyl-tridecylazanium (PubChem CID 70587165) has the molecular formula C26H49N2O+ and a molecular weight of 405.69 g/mol. Its IUPAC name is (adamantane-1-carbonylamino)-dimethyl-tridecylazanium.

Molecular Properties

Compound Name(adamantane-1-carbonylamino)-dimethyl-tridecylazanium
PubChem CID70587165
Molecular FormulaC26H49N2O+
Molecular Weight405.69 g/mol
Exact Mass405.38
IUPAC Name(adamantane-1-carbonylamino)-dimethyl-tridecylazanium
SMILESCCCCCCCCCCCCC[N+](C)(C)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H48N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-28(2,3)27-25(29)26-19-22-16-23(20-26)18-24(17-22)21-26/h22-24H,4-21H2,1-3H3/p+1
InChIKeyQFLKIKLTTYZNJC-UHFFFAOYSA-O
XLogP6.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.69
LogP ≤ 56.62
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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Related Compounds

(adamantane-1-carbonylamino)-dodecyl-diethylazanium
CID 70586459
(adamantane-1-carbonylamino)-diethyl-tetradecylazanium bromide
CID 70586206
(adamantane-1-carbonylamino)-butan-2-yl-ethyl-undecylazanium
CID 70585549
3-(adamantane-1-carbonylamino)propyl-dodecyl-dimethylazanium
CID 54370824
(adamantane-1-carbonylamino)-butan-2-yl-decyl-ethylazanium chloride
CID 70587260
acetamido-hexadecyl-dimethylazanium
CID 154504461
[1-(1-adamantyl)-1-oxopropan-2-yl]-dimethyl-octadecylazanium bromide
CID 88830585
1-(1-adamantyl)heptan-1-one
CID 12572511
1-(1-adamantyl)hexadecan-1-one
CID 68814604
N-heptan-2-yladamantane-1-carboxamide
CID 4093732
2-(adamantane-1-carbonyloxy)ethyl-dodecyl-dimethylazanium bromide
CID 70628153
1-(1-adamantyl)pentan-1-one
CID 526927

Frequently Asked Questions

What is the IUPAC name of (adamantane-1-carbonylamino)-dimethyl-tridecylazanium?
The IUPAC name of (adamantane-1-carbonylamino)-dimethyl-tridecylazanium (CID 70587165) is (adamantane-1-carbonylamino)-dimethyl-tridecylazanium.
What is the SMILES notation for (adamantane-1-carbonylamino)-dimethyl-tridecylazanium?
The canonical SMILES for (adamantane-1-carbonylamino)-dimethyl-tridecylazanium is CCCCCCCCCCCCC[N+](C)(C)NC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (adamantane-1-carbonylamino)-dimethyl-tridecylazanium?
The InChIKey is QFLKIKLTTYZNJC-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H48N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-28(2,3)27-25(29)26-19-22-16-23(20-26)18-24(17-22)21-26/h22-24H,4-21H2,1-3H3/p+1.
What are the key properties of (adamantane-1-carbonylamino)-dimethyl-tridecylazanium?
(adamantane-1-carbonylamino)-dimethyl-tridecylazanium has a molecular weight of 405.69 g/mol, XLogP of 6.62, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (adamantane-1-carbonylamino)-dimethyl-tridecylazanium is sourced from PubChem (CID 70587165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).