N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-6-pyridin-1-ium-1-ylhexanamide bromide

C20H27BrN2O3 — CID 11553591

IUPACN-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-6-pyridin-1-ium-1-ylhexanamide bromide
SMILESO=C(CCCCC[n+]1ccccc1)N[C@@H](CO)[C@@H](O)c1ccccc1.[Br-]
InChIInChI=1S/C20H26N2O3.BrH/c23-16-18(20(25)17-10-4-1-5-11-17)21-19(24)12-6-2-7-13-22-14-8-3-9-15-22;/h1,3-5,8-11,14-15,18,20,23,25H,2,6-7,12-13,16H2;1H/t18-,20-;/m0./s1
InChIKeyHSTIPAMNEQDVQC-MKSBGGEFSA-N
MW423.35 g/mol
LogP-1.25
Rot. Bonds10

About N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-6-pyridin-1-ium-1-ylhexanamide bromide

N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-6-pyridin-1-ium-1-ylhexanamide bromide (PubChem CID 11553591) has the molecular formula C20H27BrN2O3 and a molecular weight of 423.35 g/mol. Its IUPAC name is N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-6-pyridin-1-ium-1-ylhexanamide bromide.

Molecular Properties

Compound NameN-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-6-pyridin-1-ium-1-ylhexanamide bromide
PubChem CID11553591
Molecular FormulaC20H27BrN2O3
Molecular Weight423.35 g/mol
Exact Mass422.12
IUPAC NameN-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-6-pyridin-1-ium-1-ylhexanamide bromide
SMILESO=C(CCCCC[n+]1ccccc1)N[C@@H](CO)[C@@H](O)c1ccccc1.[Br-]
InChIInChI=1S/C20H26N2O3.BrH/c23-16-18(20(25)17-10-4-1-5-11-17)21-19(24)12-6-2-7-13-22-14-8-3-9-15-22;/h1,3-5,8-11,14-15,18,20,23,25H,2,6-7,12-13,16H2;1H/t18-,20-;/m0./s1
InChIKeyHSTIPAMNEQDVQC-MKSBGGEFSA-N
XLogP-1.25
TPSA73.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.35
LogP ≤ 5-1.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide
CID 11685853
N-[(1R,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-pyridin-1-ium-1-yldodecanamide bromide
CID 11664006
N-[(2S,3S)-1,3-dihydroxyoctadecan-2-yl]-4-pyridin-1-ium-1-ylbutanamide bromide
CID 11584562
N-(1,3-dihydroxy-1-phenylpropan-2-yl)acetamide
CID 11735943
2,2-dichloro-N-(1,3-dihydroxy-1-phenylpropan-2-yl)acetamide;hydrochloride
CID 172835008
8-pyridin-1-ium-1-yloctyl (2S)-2-phenylpropanoate bromide
CID 155905328
N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]tetradecanamide
CID 71684357
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]octanamide
CID 101078871
N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-methylprop-2-enamide
CID 101364759
N-(2-methylpropyl)-6-pyridin-1-ium-1-ylhexanamide
CID 67882668
N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]formamide
CID 13382276
N-(1,3-dihydroxy-1-phenylpropan-2-yl)formamide
CID 13382275

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-6-pyridin-1-ium-1-ylhexanamide bromide?
The IUPAC name of N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-6-pyridin-1-ium-1-ylhexanamide bromide (CID 11553591) is N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-6-pyridin-1-ium-1-ylhexanamide bromide.
What is the SMILES notation for N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-6-pyridin-1-ium-1-ylhexanamide bromide?
The canonical SMILES for N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-6-pyridin-1-ium-1-ylhexanamide bromide is O=C(CCCCC[n+]1ccccc1)N[C@@H](CO)[C@@H](O)c1ccccc1.[Br-].
What is the InChIKey of N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-6-pyridin-1-ium-1-ylhexanamide bromide?
The InChIKey is HSTIPAMNEQDVQC-MKSBGGEFSA-N. The full InChI is InChI=1S/C20H26N2O3.BrH/c23-16-18(20(25)17-10-4-1-5-11-17)21-19(24)12-6-2-7-13-22-14-8-3-9-15-22;/h1,3-5,8-11,14-15,18,20,23,25H,2,6-7,12-13,16H2;1H/t18-,20-;/m0./s1.
What are the key properties of N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-6-pyridin-1-ium-1-ylhexanamide bromide?
N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-6-pyridin-1-ium-1-ylhexanamide bromide has a molecular weight of 423.35 g/mol, XLogP of -1.25, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-6-pyridin-1-ium-1-ylhexanamide bromide is sourced from PubChem (CID 11553591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).