3-(adamantane-1-carbonylamino)propyl-dodecyl-dimethylazanium

C28H53N2O+ — CID 54370824

IUPAC3-(adamantane-1-carbonylamino)propyl-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H52N2O/c1-4-5-6-7-8-9-10-11-12-13-16-30(2,3)17-14-15-29-27(31)28-21-24-18-25(22-28)20-26(19-24)23-28/h24-26H,4-23H2,1-3H3/p+1
InChIKeyUTBJQCNZGWLFLM-UHFFFAOYSA-O
MW433.75 g/mol
LogP6.71
Rot. Bonds16

About 3-(adamantane-1-carbonylamino)propyl-dodecyl-dimethylazanium

3-(adamantane-1-carbonylamino)propyl-dodecyl-dimethylazanium (PubChem CID 54370824) has the molecular formula C28H53N2O+ and a molecular weight of 433.75 g/mol. Its IUPAC name is 3-(adamantane-1-carbonylamino)propyl-dodecyl-dimethylazanium.

Molecular Properties

Compound Name3-(adamantane-1-carbonylamino)propyl-dodecyl-dimethylazanium
PubChem CID54370824
Molecular FormulaC28H53N2O+
Molecular Weight433.75 g/mol
Exact Mass433.42
IUPAC Name3-(adamantane-1-carbonylamino)propyl-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H52N2O/c1-4-5-6-7-8-9-10-11-12-13-16-30(2,3)17-14-15-29-27(31)28-21-24-18-25(22-28)20-26(19-24)23-28/h24-26H,4-23H2,1-3H3/p+1
InChIKeyUTBJQCNZGWLFLM-UHFFFAOYSA-O
XLogP6.71
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.75
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Tricyclo(3.3.1.13,7)decane-1-carboxamide, N-(2-(diethylamino)ethyl)-, hydrochloride (1:1)
CID 212874
2-Adamantan-1-yl-N-decyl-acetamide
CID 11382033
(alphaS)-alpha-Amino-N-(cyanomethyl)-N-ethyltricyclo[3.3.1.13,7]decane-1-acetamide
CID 23645896
Adamantan-1-yl-piperazin-1-yl-methanone
CID 17233943
(2S)-2-(adamantan-1-yl)-2-amino-N-(cyanomethyl)-N-propylacetamide
CID 23645897
2-(1-adamantyl)-N-cyclopropylacetamide
CID 5116038
N-Adamantan-2-yl-2-[1-(isobutylcarbamoyl-methyl)-cyclopentyl]-acetamide
CID 24825785
2-(adamantan-1-yl)-N-methylacetamide
CID 610088
N,N-Diisopropyl-1-adamantanecarboxamide
CID 369222
N-[2-(diethylamino)ethyl]-3,5-dimethyl-1-adamantanecarboxamide hydrochloride
CID 2850702
Cambridge id 5561203
CID 2852753
N-[1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]adamantane-1-carboxamide;hydrochloride
CID 6603536

Frequently Asked Questions

What is the IUPAC name of 3-(adamantane-1-carbonylamino)propyl-dodecyl-dimethylazanium?
The IUPAC name of 3-(adamantane-1-carbonylamino)propyl-dodecyl-dimethylazanium (CID 54370824) is 3-(adamantane-1-carbonylamino)propyl-dodecyl-dimethylazanium.
What is the SMILES notation for 3-(adamantane-1-carbonylamino)propyl-dodecyl-dimethylazanium?
The canonical SMILES for 3-(adamantane-1-carbonylamino)propyl-dodecyl-dimethylazanium is CCCCCCCCCCCC[N+](C)(C)CCCNC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(adamantane-1-carbonylamino)propyl-dodecyl-dimethylazanium?
The InChIKey is UTBJQCNZGWLFLM-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H52N2O/c1-4-5-6-7-8-9-10-11-12-13-16-30(2,3)17-14-15-29-27(31)28-21-24-18-25(22-28)20-26(19-24)23-28/h24-26H,4-23H2,1-3H3/p+1.
What are the key properties of 3-(adamantane-1-carbonylamino)propyl-dodecyl-dimethylazanium?
3-(adamantane-1-carbonylamino)propyl-dodecyl-dimethylazanium has a molecular weight of 433.75 g/mol, XLogP of 6.71, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(adamantane-1-carbonylamino)propyl-dodecyl-dimethylazanium is sourced from PubChem (CID 54370824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).