(adamantane-1-carbonylamino)-butan-2-yl-ethyl-undecylazanium

C28H53N2O+ — CID 70585549

IUPAC(adamantane-1-carbonylamino)-butan-2-yl-ethyl-undecylazanium
SMILESCCCCCCCCCCC[N+](CC)(NC(=O)C12CC3CC(CC(C3)C1)C2)C(C)CC
InChIInChI=1S/C28H52N2O/c1-5-8-9-10-11-12-13-14-15-16-30(7-3,23(4)6-2)29-27(31)28-20-24-17-25(21-28)19-26(18-24)22-28/h23-26H,5-22H2,1-4H3/p+1
InChIKeyWRWNZPZRYZYCEU-UHFFFAOYSA-O
MW433.75 g/mol
LogP7.40
Rot. Bonds15

About (adamantane-1-carbonylamino)-butan-2-yl-ethyl-undecylazanium

(adamantane-1-carbonylamino)-butan-2-yl-ethyl-undecylazanium (PubChem CID 70585549) has the molecular formula C28H53N2O+ and a molecular weight of 433.75 g/mol. Its IUPAC name is (adamantane-1-carbonylamino)-butan-2-yl-ethyl-undecylazanium.

Molecular Properties

Compound Name(adamantane-1-carbonylamino)-butan-2-yl-ethyl-undecylazanium
PubChem CID70585549
Molecular FormulaC28H53N2O+
Molecular Weight433.75 g/mol
Exact Mass433.42
IUPAC Name(adamantane-1-carbonylamino)-butan-2-yl-ethyl-undecylazanium
SMILESCCCCCCCCCCC[N+](CC)(NC(=O)C12CC3CC(CC(C3)C1)C2)C(C)CC
InChIInChI=1S/C28H52N2O/c1-5-8-9-10-11-12-13-14-15-16-30(7-3,23(4)6-2)29-27(31)28-20-24-17-25(21-28)19-26(18-24)22-28/h23-26H,5-22H2,1-4H3/p+1
InChIKeyWRWNZPZRYZYCEU-UHFFFAOYSA-O
XLogP7.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.75
LogP ≤ 57.40
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)-butan-2-yl-decyl-ethylazanium chloride
CID 70587260
(adamantane-1-carbonylamino)-dodecyl-diethylazanium
CID 70586459
(adamantane-1-carbonylamino)-diethyl-tetradecylazanium bromide
CID 70586206
(adamantane-1-carbonylamino)-dimethyl-tridecylazanium
CID 70587165
3-(adamantane-1-carbonylamino)propyl-dodecyl-dimethylazanium
CID 54370824
N-heptan-2-yladamantane-1-carboxamide
CID 4093732
[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-[(2R)-2-hydroxypropyl]adamantane-1-carboxamide
CID 7106778
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)-butan-2-yl-ethyl-undecylazanium?
The IUPAC name of (adamantane-1-carbonylamino)-butan-2-yl-ethyl-undecylazanium (CID 70585549) is (adamantane-1-carbonylamino)-butan-2-yl-ethyl-undecylazanium.
What is the SMILES notation for (adamantane-1-carbonylamino)-butan-2-yl-ethyl-undecylazanium?
The canonical SMILES for (adamantane-1-carbonylamino)-butan-2-yl-ethyl-undecylazanium is CCCCCCCCCCC[N+](CC)(NC(=O)C12CC3CC(CC(C3)C1)C2)C(C)CC.
What is the InChIKey of (adamantane-1-carbonylamino)-butan-2-yl-ethyl-undecylazanium?
The InChIKey is WRWNZPZRYZYCEU-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H52N2O/c1-5-8-9-10-11-12-13-14-15-16-30(7-3,23(4)6-2)29-27(31)28-20-24-17-25(21-28)19-26(18-24)22-28/h23-26H,5-22H2,1-4H3/p+1.
What are the key properties of (adamantane-1-carbonylamino)-butan-2-yl-ethyl-undecylazanium?
(adamantane-1-carbonylamino)-butan-2-yl-ethyl-undecylazanium has a molecular weight of 433.75 g/mol, XLogP of 7.40, 15 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-ethyl-undecylazanium is sourced from PubChem (CID 70585549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).