N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-12-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]dodecanamide

• ChemBase ID: 153595
• Molecular Formular: C36H63N5O6
• Molecular Mass: 661.91532
• Monoisotopic Mass: 661.47783476
• SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCNc1ccc(c2c1non2)[N+](=O)[O-])O
• Canonical SMILES: CCCCCCCCCCCCCCC[C@H]([C@@H](NC(=O)CCCCCCCCCCCNc1ccc(c2c1non2)[N+](=O)[O-])CO)O
• InChI: InChI=1S/C36H63N5O6/c1-2-3-4-5-6-7-8-9-10-12-15-18-21-24-33(43)31(29-42)38-34(44)25-22-19-16-13-11-14-17-20-23-28-37-30-26-27-32(41(45)46)36-35(30)39-47-40-36/h26-27,31,33,37,42-43H,2-25,28-29H2,1H3,(H,38,44)/t31-,33+/m0/s1
• InChIKey: STPDREBSVHTICB-CQTOTRCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-12-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]dodecanamide
• IUPAC Traditional name: N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-12-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]dodecanamide
• Synonyms: C12-NBD Sphinganine; N-[12-[(7-Nitro-2-1,3-benzoxadiazol-4-yl)amino]dodecanoyl]-sphinganine; N-(NBD-Aminolauroyl)sphinganine; N-[6-[(7-Nitro-2-1,3-benzoxadiazol-4-yl)amino]dodecanoyl]-L-threo-sphinganine; NBD-C12-Safingol; N-(NBD-Aminolauroyl)safingol

Database IDs

• MDL Number: MFCD02259241
• PubChem SID: 162247734
• PubChem CID: 71311688

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 9.111022
• LogD (pH = 7.4): 9.111024
• Log P: 9.111024
• Molar Refractivity: 189.7298 cm^3
• Polarizability: 73.677444 Å^3
• Polar Surface Area: 166.33 Å^2
• Rotatable Bonds: 31
• Lipinski's Rule of Five: false
• Acid pKa: 12.63542

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1888
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-38-40-48/20/22
• Safety Statements: 36/37
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 1888 6.1/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: >98%; ≥98%
• Shipped in: dry ice
• Empirical Formula (Hill Notation): C36H63N5O6

DETAILS

Sigma Aldrich - N9033

General description
Fluorescently labeled fatty acid sphingolipid membrane probe. NBD group excitation 460 nm, emission 534 nm.

Sigma Aldrich - N3034

General description
Fluorescently labeled fatty acid sphingolipid membrane probe. NBD group excitation 460 nm, emission 534 nm.