dihexadecyl-methyl-[2-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]ethyl]azanium chloride

C42H85ClN2O5 — CID 46180402

IUPACdihexadecyl-methyl-[2-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]ethyl]azanium chloride
SMILESCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCC)CCNC(=O)C1(O)C[C@@H](O)C(O)[C@H](O)C1.[Cl-]
InChIInChI=1S/C42H84N2O5.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-33-44(3,34-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)35-32-43-41(48)42(49)36-38(45)40(47)39(46)37-42;/h38-40,45-47,49H,4-37H2,1-3H3;1H/t38-,39-,40?,42?;/m1./s1
InChIKeyTVMRLEJGZJHRPZ-LWMFNFAPSA-N
MW733.60 g/mol
LogP6.12
Rot. Bonds34

About dihexadecyl-methyl-[2-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]ethyl]azanium chloride

dihexadecyl-methyl-[2-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]ethyl]azanium chloride (PubChem CID 46180402) has the molecular formula C42H85ClN2O5 and a molecular weight of 733.60 g/mol. Its IUPAC name is dihexadecyl-methyl-[2-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]ethyl]azanium chloride.

Molecular Properties

Compound Namedihexadecyl-methyl-[2-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]ethyl]azanium chloride
PubChem CID46180402
Molecular FormulaC42H85ClN2O5
Molecular Weight733.60 g/mol
Exact Mass732.61
IUPAC Namedihexadecyl-methyl-[2-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]ethyl]azanium chloride
SMILESCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCC)CCNC(=O)C1(O)C[C@@H](O)C(O)[C@H](O)C1.[Cl-]
InChIInChI=1S/C42H84N2O5.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-33-44(3,34-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)35-32-43-41(48)42(49)36-38(45)40(47)39(46)37-42;/h38-40,45-47,49H,4-37H2,1-3H3;1H/t38-,39-,40?,42?;/m1./s1
InChIKeyTVMRLEJGZJHRPZ-LWMFNFAPSA-N
XLogP6.12
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.60
LogP ≤ 56.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dihexadecyl-methyl-[2-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]ethyl]azanium chloride with MolForge

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Related Compounds

trans-(3R,5R)-N-hexadecyl-1,3,4,5-tetrahydroxycyclohexane-1-carboxamide
CID 42602888
bis(2-acetamidoethyl)-butyl-methylazanium
CID 20802446
didecyl-[2-[[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]amino]ethyl]-methylazanium
CID 127027972
3-(adamantane-1-carbonylamino)propyl-dodecyl-dimethylazanium
CID 54370824
3-(butanoylamino)propyl-methyl-dioctylazanium
CID 88655988
bis[2-(hexadecanoylamino)ethyl]-(2-hydroxyethyl)-methylazanium chloride
CID 166487548
methyl(trioctyl)azanium;chloride;hydrochloride
CID 172818491
dihexyl-methyl-pentylazanium
CID 23534989
heptadecyl-dihexadecyl-methylazanium
CID 174998798
decyl-heptyl-hexyl-methylazanium
CID 87904248
propanoate;triheptyl(methyl)azanium
CID 139992270
2-[(4-methoxybenzoyl)amino]ethyl-methyl-dioctylazanium iodide
CID 71506107

Frequently Asked Questions

What is the IUPAC name of dihexadecyl-methyl-[2-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]ethyl]azanium chloride?
The IUPAC name of dihexadecyl-methyl-[2-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]ethyl]azanium chloride (CID 46180402) is dihexadecyl-methyl-[2-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]ethyl]azanium chloride.
What is the SMILES notation for dihexadecyl-methyl-[2-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]ethyl]azanium chloride?
The canonical SMILES for dihexadecyl-methyl-[2-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]ethyl]azanium chloride is CCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCC)CCNC(=O)C1(O)C[C@@H](O)C(O)[C@H](O)C1.[Cl-].
What is the InChIKey of dihexadecyl-methyl-[2-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]ethyl]azanium chloride?
The InChIKey is TVMRLEJGZJHRPZ-LWMFNFAPSA-N. The full InChI is InChI=1S/C42H84N2O5.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-33-44(3,34-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)35-32-43-41(48)42(49)36-38(45)40(47)39(46)37-42;/h38-40,45-47,49H,4-37H2,1-3H3;1H/t38-,39-,40?,42?;/m1./s1.
What are the key properties of dihexadecyl-methyl-[2-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]ethyl]azanium chloride?
dihexadecyl-methyl-[2-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]ethyl]azanium chloride has a molecular weight of 733.60 g/mol, XLogP of 6.12, 34 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dihexadecyl-methyl-[2-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]ethyl]azanium chloride is sourced from PubChem (CID 46180402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).