bis[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methylidene-octadecylazanium

C37H62N3O2+ — CID 102393803

IUPACbis[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methylidene-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[NH+]=C(N[C@H](CO)Cc1ccccc1)N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C37H61N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-28-38-37(39-35(31-41)29-33-24-19-17-20-25-33)40-36(32-42)30-34-26-21-18-22-27-34/h17-22,24-27,35-36,41-42H,2-16,23,28-32H2,1H3,(H2,38,39,40)/p+1/t35-,36-/m0/s1
InChIKeyZPFNXVRSCOOPEN-ZPGRZCPFSA-O
MW580.92 g/mol
LogP6.07
Rot. Bonds25

About bis[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methylidene-octadecylazanium

bis[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methylidene-octadecylazanium (PubChem CID 102393803) has the molecular formula C37H62N3O2+ and a molecular weight of 580.92 g/mol. Its IUPAC name is bis[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methylidene-octadecylazanium.

Molecular Properties

Compound Namebis[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methylidene-octadecylazanium
PubChem CID102393803
Molecular FormulaC37H62N3O2+
Molecular Weight580.92 g/mol
Exact Mass580.48
IUPAC Namebis[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methylidene-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[NH+]=C(N[C@H](CO)Cc1ccccc1)N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C37H61N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-28-38-37(39-35(31-41)29-33-24-19-17-20-25-33)40-36(32-42)30-34-26-21-18-22-27-34/h17-22,24-27,35-36,41-42H,2-16,23,28-32H2,1H3,(H2,38,39,40)/p+1/t35-,36-/m0/s1
InChIKeyZPFNXVRSCOOPEN-ZPGRZCPFSA-O
XLogP6.07
TPSA78.49 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.92
LogP ≤ 56.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]octanamide
CID 102673841
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]heptanamide
CID 42364081
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]hexadecanamide
CID 15667273
1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-octylthiourea
CID 142665779
1-dodecyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiourea
CID 142665776
1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-octylthiourea
CID 142665778
2-(heptylamino)-3-phenylpropan-1-ol
CID 63260589
butyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 151882072
3-(octanoylamino)-4-phenylbutanoic acid
CID 67920843
(2R)-3-phenyl-2-(propylamino)propan-1-ol
CID 59859919
2-(pentan-2-ylamino)-3-phenylpropan-1-ol
CID 63260839
1,3-bis(1-hydroxy-3-phenylpropan-2-yl)urea
CID 22088923

Frequently Asked Questions

What is the IUPAC name of bis[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methylidene-octadecylazanium?
The IUPAC name of bis[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methylidene-octadecylazanium (CID 102393803) is bis[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methylidene-octadecylazanium.
What is the SMILES notation for bis[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methylidene-octadecylazanium?
The canonical SMILES for bis[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methylidene-octadecylazanium is CCCCCCCCCCCCCCCCCC[NH+]=C(N[C@H](CO)Cc1ccccc1)N[C@H](CO)Cc1ccccc1.
What is the InChIKey of bis[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methylidene-octadecylazanium?
The InChIKey is ZPFNXVRSCOOPEN-ZPGRZCPFSA-O. The full InChI is InChI=1S/C37H61N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-28-38-37(39-35(31-41)29-33-24-19-17-20-25-33)40-36(32-42)30-34-26-21-18-22-27-34/h17-22,24-27,35-36,41-42H,2-16,23,28-32H2,1H3,(H2,38,39,40)/p+1/t35-,36-/m0/s1.
What are the key properties of bis[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methylidene-octadecylazanium?
bis[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methylidene-octadecylazanium has a molecular weight of 580.92 g/mol, XLogP of 6.07, 25 rotatable bonds, 5 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methylidene-octadecylazanium is sourced from PubChem (CID 102393803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).