N-[(2S,3S)-1,3-dihydroxyoctadecan-2-yl]-4-pyridin-1-ium-1-ylbutanamide bromide

C27H49BrN2O3 — CID 11584562

IUPACN-[(2S,3S)-1,3-dihydroxyoctadecan-2-yl]-4-pyridin-1-ium-1-ylbutanamide bromide
SMILESCCCCCCCCCCCCCCC[C@H](O)[C@H](CO)NC(=O)CCC[n+]1ccccc1.[Br-]
InChIInChI=1S/C27H48N2O3.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-19-26(31)25(24-30)28-27(32)20-18-23-29-21-16-14-17-22-29;/h14,16-17,21-22,25-26,30-31H,2-13,15,18-20,23-24H2,1H3;1H/t25-,26-;/m0./s1
InChIKeyPWTVRPXBKSUBRA-CCQIZPNASA-N
MW529.60 g/mol
LogP2.08
Rot. Bonds21

About N-[(2S,3S)-1,3-dihydroxyoctadecan-2-yl]-4-pyridin-1-ium-1-ylbutanamide bromide

N-[(2S,3S)-1,3-dihydroxyoctadecan-2-yl]-4-pyridin-1-ium-1-ylbutanamide bromide (PubChem CID 11584562) has the molecular formula C27H49BrN2O3 and a molecular weight of 529.60 g/mol. Its IUPAC name is N-[(2S,3S)-1,3-dihydroxyoctadecan-2-yl]-4-pyridin-1-ium-1-ylbutanamide bromide.

Molecular Properties

Compound NameN-[(2S,3S)-1,3-dihydroxyoctadecan-2-yl]-4-pyridin-1-ium-1-ylbutanamide bromide
PubChem CID11584562
Molecular FormulaC27H49BrN2O3
Molecular Weight529.60 g/mol
Exact Mass528.29
IUPAC NameN-[(2S,3S)-1,3-dihydroxyoctadecan-2-yl]-4-pyridin-1-ium-1-ylbutanamide bromide
SMILESCCCCCCCCCCCCCCC[C@H](O)[C@H](CO)NC(=O)CCC[n+]1ccccc1.[Br-]
InChIInChI=1S/C27H48N2O3.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-19-26(31)25(24-30)28-27(32)20-18-23-29-21-16-14-17-22-29;/h14,16-17,21-22,25-26,30-31H,2-13,15,18-20,23-24H2,1H3;1H/t25-,26-;/m0./s1
InChIKeyPWTVRPXBKSUBRA-CCQIZPNASA-N
XLogP2.08
TPSA73.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 52.08
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-(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
N-(1,3-dihydroxyoctacosan-2-yl)hexadecanamide
CID 138148821

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1,3-dihydroxyoctadecan-2-yl]-4-pyridin-1-ium-1-ylbutanamide bromide?
The IUPAC name of N-[(2S,3S)-1,3-dihydroxyoctadecan-2-yl]-4-pyridin-1-ium-1-ylbutanamide bromide (CID 11584562) is N-[(2S,3S)-1,3-dihydroxyoctadecan-2-yl]-4-pyridin-1-ium-1-ylbutanamide bromide.
What is the SMILES notation for N-[(2S,3S)-1,3-dihydroxyoctadecan-2-yl]-4-pyridin-1-ium-1-ylbutanamide bromide?
The canonical SMILES for N-[(2S,3S)-1,3-dihydroxyoctadecan-2-yl]-4-pyridin-1-ium-1-ylbutanamide bromide is CCCCCCCCCCCCCCC[C@H](O)[C@H](CO)NC(=O)CCC[n+]1ccccc1.[Br-].
What is the InChIKey of N-[(2S,3S)-1,3-dihydroxyoctadecan-2-yl]-4-pyridin-1-ium-1-ylbutanamide bromide?
The InChIKey is PWTVRPXBKSUBRA-CCQIZPNASA-N. The full InChI is InChI=1S/C27H48N2O3.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-19-26(31)25(24-30)28-27(32)20-18-23-29-21-16-14-17-22-29;/h14,16-17,21-22,25-26,30-31H,2-13,15,18-20,23-24H2,1H3;1H/t25-,26-;/m0./s1.
What are the key properties of N-[(2S,3S)-1,3-dihydroxyoctadecan-2-yl]-4-pyridin-1-ium-1-ylbutanamide bromide?
N-[(2S,3S)-1,3-dihydroxyoctadecan-2-yl]-4-pyridin-1-ium-1-ylbutanamide bromide has a molecular weight of 529.60 g/mol, XLogP of 2.08, 21 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1,3-dihydroxyoctadecan-2-yl]-4-pyridin-1-ium-1-ylbutanamide bromide is sourced from PubChem (CID 11584562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).