2-adamantyl(tripropyl)azanium chloride

C19H36ClN — CID 175064726

IUPAC2-adamantyl(tripropyl)azanium chloride
SMILESCCC[N+](CCC)(CCC)C1C2CC3CC(C2)CC1C3.[Cl-]
InChIInChI=1S/C19H36N.ClH/c1-4-7-20(8-5-2,9-6-3)19-17-11-15-10-16(13-17)14-18(19)12-15;/h15-19H,4-14H2,1-3H3;1H/q+1;/p-1
InChIKeyNOZWXYNZSZSIJI-UHFFFAOYSA-M
MW313.96 g/mol
LogP1.86
Rot. Bonds7

About 2-adamantyl(tripropyl)azanium chloride

2-adamantyl(tripropyl)azanium chloride (PubChem CID 175064726) has the molecular formula C19H36ClN and a molecular weight of 313.96 g/mol. Its IUPAC name is 2-adamantyl(tripropyl)azanium chloride.

Molecular Properties

Compound Name2-adamantyl(tripropyl)azanium chloride
PubChem CID175064726
Molecular FormulaC19H36ClN
Molecular Weight313.96 g/mol
Exact Mass313.25
IUPAC Name2-adamantyl(tripropyl)azanium chloride
SMILESCCC[N+](CCC)(CCC)C1C2CC3CC(C2)CC1C3.[Cl-]
InChIInChI=1S/C19H36N.ClH/c1-4-7-20(8-5-2,9-6-3)19-17-11-15-10-16(13-17)14-18(19)12-15;/h15-19H,4-14H2,1-3H3;1H/q+1;/p-1
InChIKeyNOZWXYNZSZSIJI-UHFFFAOYSA-M
XLogP1.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.96
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-adamantyl(triethyl)azanium
CID 14054655
adamantane;hexane
CID 157109132
ethane;2-ethyladamantane
CID 91302679
adamantane;N-methylmethanamine
CID 20975909
N,N-diethyladamantan-2-amine
CID 14054651
1-(2-adamantyl)butan-1-one
CID 114962265
2-deuterio-2-(2-deuterio-2-adamantyl)adamantane
CID 10492446
adamantane;ethane
CID 90892828
magnesium;2-ethyladamantan-2-olate;chloride
CID 141311408
methoxyethane;2-methyladamantane
CID 174817324
1-(2-adamantyl)-N,2-dimethylpentan-1-amine
CID 107893397
1-(2-adamantyl)-N-methylhexan-1-amine
CID 115837552

Frequently Asked Questions

What is the IUPAC name of 2-adamantyl(tripropyl)azanium chloride?
The IUPAC name of 2-adamantyl(tripropyl)azanium chloride (CID 175064726) is 2-adamantyl(tripropyl)azanium chloride.
What is the SMILES notation for 2-adamantyl(tripropyl)azanium chloride?
The canonical SMILES for 2-adamantyl(tripropyl)azanium chloride is CCC[N+](CCC)(CCC)C1C2CC3CC(C2)CC1C3.[Cl-].
What is the InChIKey of 2-adamantyl(tripropyl)azanium chloride?
The InChIKey is NOZWXYNZSZSIJI-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H36N.ClH/c1-4-7-20(8-5-2,9-6-3)19-17-11-15-10-16(13-17)14-18(19)12-15;/h15-19H,4-14H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-adamantyl(tripropyl)azanium chloride?
2-adamantyl(tripropyl)azanium chloride has a molecular weight of 313.96 g/mol, XLogP of 1.86, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl(tripropyl)azanium chloride is sourced from PubChem (CID 175064726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).