2-(adamantane-1-carbonylamino)ethyl-ethyl-dimethylazanium iodide

C17H31IN2O — CID 3041450

IUPAC2-(adamantane-1-carbonylamino)ethyl-ethyl-dimethylazanium iodide
SMILESCC[N+](C)(C)CCNC(=O)C12CC3CC(CC(C3)C1)C2.[I-]
InChIInChI=1S/C17H30N2O.HI/c1-4-19(2,3)6-5-18-16(20)17-10-13-7-14(11-17)9-15(8-13)12-17;/h13-15H,4-12H2,1-3H3;1H
InChIKeyANIQKDCXQHQUFZ-UHFFFAOYSA-N
MW406.35 g/mol
LogP-0.58
Rot. Bonds5

About 2-(adamantane-1-carbonylamino)ethyl-ethyl-dimethylazanium iodide

2-(adamantane-1-carbonylamino)ethyl-ethyl-dimethylazanium iodide (PubChem CID 3041450) has the molecular formula C17H31IN2O and a molecular weight of 406.35 g/mol. Its IUPAC name is 2-(adamantane-1-carbonylamino)ethyl-ethyl-dimethylazanium iodide.

Molecular Properties

Compound Name2-(adamantane-1-carbonylamino)ethyl-ethyl-dimethylazanium iodide
PubChem CID3041450
Molecular FormulaC17H31IN2O
Molecular Weight406.35 g/mol
Exact Mass406.15
IUPAC Name2-(adamantane-1-carbonylamino)ethyl-ethyl-dimethylazanium iodide
SMILESCC[N+](C)(C)CCNC(=O)C12CC3CC(CC(C3)C1)C2.[I-]
InChIInChI=1S/C17H30N2O.HI/c1-4-19(2,3)6-5-18-16(20)17-10-13-7-14(11-17)9-15(8-13)12-17;/h13-15H,4-12H2,1-3H3;1H
InChIKeyANIQKDCXQHQUFZ-UHFFFAOYSA-N
XLogP-0.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonylamino)ethyl-ethyl-dimethylazanium iodide?
The IUPAC name of 2-(adamantane-1-carbonylamino)ethyl-ethyl-dimethylazanium iodide (CID 3041450) is 2-(adamantane-1-carbonylamino)ethyl-ethyl-dimethylazanium iodide.
What is the SMILES notation for 2-(adamantane-1-carbonylamino)ethyl-ethyl-dimethylazanium iodide?
The canonical SMILES for 2-(adamantane-1-carbonylamino)ethyl-ethyl-dimethylazanium iodide is CC[N+](C)(C)CCNC(=O)C12CC3CC(CC(C3)C1)C2.[I-].
What is the InChIKey of 2-(adamantane-1-carbonylamino)ethyl-ethyl-dimethylazanium iodide?
The InChIKey is ANIQKDCXQHQUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O.HI/c1-4-19(2,3)6-5-18-16(20)17-10-13-7-14(11-17)9-15(8-13)12-17;/h13-15H,4-12H2,1-3H3;1H.
What are the key properties of 2-(adamantane-1-carbonylamino)ethyl-ethyl-dimethylazanium iodide?
2-(adamantane-1-carbonylamino)ethyl-ethyl-dimethylazanium iodide has a molecular weight of 406.35 g/mol, XLogP of -0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonylamino)ethyl-ethyl-dimethylazanium iodide is sourced from PubChem (CID 3041450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).