(adamantane-1-carbonylamino)-diethyl-tetradecylazanium bromide

C29H55BrN2O — CID 70586206

IUPAC(adamantane-1-carbonylamino)-diethyl-tetradecylazanium bromide
SMILESCCCCCCCCCCCCCC[N+](CC)(CC)NC(=O)C12CC3CC(CC(C3)C1)C2.[Br-]
InChIInChI=1S/C29H54N2O.BrH/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-31(5-2,6-3)30-28(32)29-22-25-19-26(23-29)21-27(20-25)24-29;/h25-27H,4-24H2,1-3H3;1H
InChIKeyZSOZWFRSGWRNPY-UHFFFAOYSA-N
MW527.68 g/mol
LogP4.80
Rot. Bonds17

About (adamantane-1-carbonylamino)-diethyl-tetradecylazanium bromide

(adamantane-1-carbonylamino)-diethyl-tetradecylazanium bromide (PubChem CID 70586206) has the molecular formula C29H55BrN2O and a molecular weight of 527.68 g/mol. Its IUPAC name is (adamantane-1-carbonylamino)-diethyl-tetradecylazanium bromide.

Molecular Properties

Compound Name(adamantane-1-carbonylamino)-diethyl-tetradecylazanium bromide
PubChem CID70586206
Molecular FormulaC29H55BrN2O
Molecular Weight527.68 g/mol
Exact Mass526.35
IUPAC Name(adamantane-1-carbonylamino)-diethyl-tetradecylazanium bromide
SMILESCCCCCCCCCCCCCC[N+](CC)(CC)NC(=O)C12CC3CC(CC(C3)C1)C2.[Br-]
InChIInChI=1S/C29H54N2O.BrH/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-31(5-2,6-3)30-28(32)29-22-25-19-26(23-29)21-27(20-25)24-29;/h25-27H,4-24H2,1-3H3;1H
InChIKeyZSOZWFRSGWRNPY-UHFFFAOYSA-N
XLogP4.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.68
LogP ≤ 54.80
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)-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)-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
tridecyl adamantane-1-carboxylate
CID 585445

Frequently Asked Questions

What is the IUPAC name of (adamantane-1-carbonylamino)-diethyl-tetradecylazanium bromide?
The IUPAC name of (adamantane-1-carbonylamino)-diethyl-tetradecylazanium bromide (CID 70586206) is (adamantane-1-carbonylamino)-diethyl-tetradecylazanium bromide.
What is the SMILES notation for (adamantane-1-carbonylamino)-diethyl-tetradecylazanium bromide?
The canonical SMILES for (adamantane-1-carbonylamino)-diethyl-tetradecylazanium bromide is CCCCCCCCCCCCCC[N+](CC)(CC)NC(=O)C12CC3CC(CC(C3)C1)C2.[Br-].
What is the InChIKey of (adamantane-1-carbonylamino)-diethyl-tetradecylazanium bromide?
The InChIKey is ZSOZWFRSGWRNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54N2O.BrH/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-31(5-2,6-3)30-28(32)29-22-25-19-26(23-29)21-27(20-25)24-29;/h25-27H,4-24H2,1-3H3;1H.
What are the key properties of (adamantane-1-carbonylamino)-diethyl-tetradecylazanium bromide?
(adamantane-1-carbonylamino)-diethyl-tetradecylazanium bromide has a molecular weight of 527.68 g/mol, XLogP of 4.80, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (adamantane-1-carbonylamino)-diethyl-tetradecylazanium bromide is sourced from PubChem (CID 70586206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).