2-amino-3,3-dimethylhexan-2-ol;docosanamide;hydrochloride

C30H65ClN2O2 — CID 173054970

IUPAC2-amino-3,3-dimethylhexan-2-ol;docosanamide;hydrochloride
SMILESCCCC(C)(C)C(C)(N)O.CCCCCCCCCCCCCCCCCCCCCC(N)=O.Cl
InChIInChI=1S/C22H45NO.C8H19NO.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-5-6-7(2,3)8(4,9)10;/h2-21H2,1H3,(H2,23,24);10H,5-6,9H2,1-4H3;1H
InChIKeyCZWJYLMNMUYFPA-UHFFFAOYSA-N
MW521.32 g/mol
LogP9.20
Rot. Bonds23

About 2-amino-3,3-dimethylhexan-2-ol;docosanamide;hydrochloride

2-amino-3,3-dimethylhexan-2-ol;docosanamide;hydrochloride (PubChem CID 173054970) has the molecular formula C30H65ClN2O2 and a molecular weight of 521.32 g/mol. Its IUPAC name is 2-amino-3,3-dimethylhexan-2-ol;docosanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-3,3-dimethylhexan-2-ol;docosanamide;hydrochloride
PubChem CID173054970
Molecular FormulaC30H65ClN2O2
Molecular Weight521.32 g/mol
Exact Mass520.47
IUPAC Name2-amino-3,3-dimethylhexan-2-ol;docosanamide;hydrochloride
SMILESCCCC(C)(C)C(C)(N)O.CCCCCCCCCCCCCCCCCCCCCC(N)=O.Cl
InChIInChI=1S/C22H45NO.C8H19NO.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-5-6-7(2,3)8(4,9)10;/h2-21H2,1H3,(H2,23,24);10H,5-6,9H2,1-4H3;1H
InChIKeyCZWJYLMNMUYFPA-UHFFFAOYSA-N
XLogP9.20
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.32
LogP ≤ 59.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 87891779
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2-amino-3,3-dimethylicosan-2-ol
CID 18539595
tetradecanamide
CID 175692014
nonacosanamide
CID 21105912
tetrapentacontanamide
CID 139682680
acetamide;decanamide;dihydrochloride
CID 141131942
butane;octanamide
CID 87511414
octadecanamide;zinc
CID 87169213
ethanol;tridecanamide
CID 174935457
CID 87899207
CID 87899207
ethane-1,2-diamine;bis(octadecanamide)
CID 22256983

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,3-dimethylhexan-2-ol;docosanamide;hydrochloride?
The IUPAC name of 2-amino-3,3-dimethylhexan-2-ol;docosanamide;hydrochloride (CID 173054970) is 2-amino-3,3-dimethylhexan-2-ol;docosanamide;hydrochloride.
What is the SMILES notation for 2-amino-3,3-dimethylhexan-2-ol;docosanamide;hydrochloride?
The canonical SMILES for 2-amino-3,3-dimethylhexan-2-ol;docosanamide;hydrochloride is CCCC(C)(C)C(C)(N)O.CCCCCCCCCCCCCCCCCCCCCC(N)=O.Cl.
What is the InChIKey of 2-amino-3,3-dimethylhexan-2-ol;docosanamide;hydrochloride?
The InChIKey is CZWJYLMNMUYFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45NO.C8H19NO.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-5-6-7(2,3)8(4,9)10;/h2-21H2,1H3,(H2,23,24);10H,5-6,9H2,1-4H3;1H.
What are the key properties of 2-amino-3,3-dimethylhexan-2-ol;docosanamide;hydrochloride?
2-amino-3,3-dimethylhexan-2-ol;docosanamide;hydrochloride has a molecular weight of 521.32 g/mol, XLogP of 9.20, 23 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,3-dimethylhexan-2-ol;docosanamide;hydrochloride is sourced from PubChem (CID 173054970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).