N-[4-(dimethylamino)-5,6-dihydroxyhexan-3-yl]docosanamide;hydrochloride

C30H63ClN2O3 — CID 175030855

IUPACN-[4-(dimethylamino)-5,6-dihydroxyhexan-3-yl]docosanamide;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CC)C(C(O)CO)N(C)C.Cl
InChIInChI=1S/C30H62N2O3.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29(35)31-27(6-2)30(32(3)4)28(34)26-33;/h27-28,30,33-34H,5-26H2,1-4H3,(H,31,35);1H
InChIKeyBYVRGKYHKWKOSC-UHFFFAOYSA-N
MW535.30 g/mol
LogP7.41
Rot. Bonds26

About N-[4-(dimethylamino)-5,6-dihydroxyhexan-3-yl]docosanamide;hydrochloride

N-[4-(dimethylamino)-5,6-dihydroxyhexan-3-yl]docosanamide;hydrochloride (PubChem CID 175030855) has the molecular formula C30H63ClN2O3 and a molecular weight of 535.30 g/mol. Its IUPAC name is N-[4-(dimethylamino)-5,6-dihydroxyhexan-3-yl]docosanamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(dimethylamino)-5,6-dihydroxyhexan-3-yl]docosanamide;hydrochloride
PubChem CID175030855
Molecular FormulaC30H63ClN2O3
Molecular Weight535.30 g/mol
Exact Mass534.45
IUPAC NameN-[4-(dimethylamino)-5,6-dihydroxyhexan-3-yl]docosanamide;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CC)C(C(O)CO)N(C)C.Cl
InChIInChI=1S/C30H62N2O3.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29(35)31-27(6-2)30(32(3)4)28(34)26-33;/h27-28,30,33-34H,5-26H2,1-4H3,(H,31,35);1H
InChIKeyBYVRGKYHKWKOSC-UHFFFAOYSA-N
XLogP7.41
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.30
LogP ≤ 57.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-5,6-dihydroxyhexan-3-yl)hexadecanamide
CID 175534161
N-(1,3-dihydroxynonadecan-2-yl)triacontanamide
CID 138226713
N-[(2S,3R)-1,3-dihydroxyhenicosan-2-yl]octadecanamide
CID 134766399
N-(1,3-dihydroxytetradecan-2-yl)nonadecanamide
CID 132994093
N-(1,3-dihydroxyhexadecan-2-yl)hexadecanamide
CID 18006680
N-(1,3-dihydroxynonacosan-2-yl)heptadecanamide
CID 138282108
N-(1,3-dihydroxyicosan-2-yl)octatriacontanamide
CID 138249759
N-(1,3-dihydroxytricosan-2-yl)dotetracontanamide
CID 138129007
N-(1,3-dihydroxyhexacosan-2-yl)henicosanamide
CID 138311427
N-(1,3-dihydroxytriacontan-2-yl)hexadecanamide
CID 138180792
N-(1,3-dihydroxyheptadecan-2-yl)octacosanamide
CID 138221385
N-(1,3-dihydroxytetradecan-2-yl)hentriacontanamide
CID 138137610

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-5,6-dihydroxyhexan-3-yl]docosanamide;hydrochloride?
The IUPAC name of N-[4-(dimethylamino)-5,6-dihydroxyhexan-3-yl]docosanamide;hydrochloride (CID 175030855) is N-[4-(dimethylamino)-5,6-dihydroxyhexan-3-yl]docosanamide;hydrochloride.
What is the SMILES notation for N-[4-(dimethylamino)-5,6-dihydroxyhexan-3-yl]docosanamide;hydrochloride?
The canonical SMILES for N-[4-(dimethylamino)-5,6-dihydroxyhexan-3-yl]docosanamide;hydrochloride is CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CC)C(C(O)CO)N(C)C.Cl.
What is the InChIKey of N-[4-(dimethylamino)-5,6-dihydroxyhexan-3-yl]docosanamide;hydrochloride?
The InChIKey is BYVRGKYHKWKOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H62N2O3.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29(35)31-27(6-2)30(32(3)4)28(34)26-33;/h27-28,30,33-34H,5-26H2,1-4H3,(H,31,35);1H.
What are the key properties of N-[4-(dimethylamino)-5,6-dihydroxyhexan-3-yl]docosanamide;hydrochloride?
N-[4-(dimethylamino)-5,6-dihydroxyhexan-3-yl]docosanamide;hydrochloride has a molecular weight of 535.30 g/mol, XLogP of 7.41, 26 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-5,6-dihydroxyhexan-3-yl]docosanamide;hydrochloride is sourced from PubChem (CID 175030855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).