2,3-dihydroxypropyl-methyl-bis[2-[(E)-tetradecylideneamino]oxyethyl]azanium iodide

C36H74IN3O4 — CID 169268639

IUPAC2,3-dihydroxypropyl-methyl-bis[2-[(E)-tetradecylideneamino]oxyethyl]azanium iodide
SMILESCCCCCCCCCCCCC/C=N/OCC[N+](C)(CCO/N=C/CCCCCCCCCCCCC)CC(O)CO.[I-]
InChIInChI=1S/C36H74N3O4.HI/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-37-42-32-30-39(3,34-36(41)35-40)31-33-43-38-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h28-29,36,40-41H,4-27,30-35H2,1-3H3;1H/q+1;/p-1/b37-28+,38-29+;
InChIKeyKFMKVYONRVDBPY-WKLXROADSA-M
MW739.91 g/mol
LogP6.20
Rot. Bonds35

About 2,3-dihydroxypropyl-methyl-bis[2-[(E)-tetradecylideneamino]oxyethyl]azanium iodide

2,3-dihydroxypropyl-methyl-bis[2-[(E)-tetradecylideneamino]oxyethyl]azanium iodide (PubChem CID 169268639) has the molecular formula C36H74IN3O4 and a molecular weight of 739.91 g/mol. Its IUPAC name is 2,3-dihydroxypropyl-methyl-bis[2-[(E)-tetradecylideneamino]oxyethyl]azanium iodide.

Molecular Properties

Compound Name2,3-dihydroxypropyl-methyl-bis[2-[(E)-tetradecylideneamino]oxyethyl]azanium iodide
PubChem CID169268639
Molecular FormulaC36H74IN3O4
Molecular Weight739.91 g/mol
Exact Mass739.47
IUPAC Name2,3-dihydroxypropyl-methyl-bis[2-[(E)-tetradecylideneamino]oxyethyl]azanium iodide
SMILESCCCCCCCCCCCCC/C=N/OCC[N+](C)(CCO/N=C/CCCCCCCCCCCCC)CC(O)CO.[I-]
InChIInChI=1S/C36H74N3O4.HI/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-37-42-32-30-39(3,34-36(41)35-40)31-33-43-38-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h28-29,36,40-41H,4-27,30-35H2,1-3H3;1H/q+1;/p-1/b37-28+,38-29+;
InChIKeyKFMKVYONRVDBPY-WKLXROADSA-M
XLogP6.20
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.91
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(E)-heptylideneamino]-trimethylazanium iodide
CID 54607159
(E)-N-pentoxypentan-1-imine
CID 18714719
1-octadec-9-enoxyoctadec-9-ene;decakis(propane-1,2,3-triol)
CID 173155242
(Z)-1-[(Z)-octadec-9-enoxy]octadec-9-ene;bis(propane-1,2,3-triol)
CID 87482506
[3-[2-[2-[2-[3-[didodecyl(methyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]ethoxy]-2-hydroxypropyl]-didodecyl-methylazanium
CID 100954703
(1E)-1-methoxyiminononadecan-10-ol
CID 167096397
1-dodecoxydodecane;decakis(propane-1,2,3-triol)
CID 18779938
1-nonoxynonane;propane-1,2,3-triol
CID 87147936
1-dodecoxydodecane;tetrakis(propane-1,2,3-triol)
CID 18779944
1-decoxydecane;decakis(propane-1,2,3-triol)
CID 173382883
1-octadecoxyoctadecane;propane-1,2,3-triol
CID 22182873
1-hexadecoxyhexadecane;bis(propane-1,2,3-triol)
CID 18958593

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl-methyl-bis[2-[(E)-tetradecylideneamino]oxyethyl]azanium iodide?
The IUPAC name of 2,3-dihydroxypropyl-methyl-bis[2-[(E)-tetradecylideneamino]oxyethyl]azanium iodide (CID 169268639) is 2,3-dihydroxypropyl-methyl-bis[2-[(E)-tetradecylideneamino]oxyethyl]azanium iodide.
What is the SMILES notation for 2,3-dihydroxypropyl-methyl-bis[2-[(E)-tetradecylideneamino]oxyethyl]azanium iodide?
The canonical SMILES for 2,3-dihydroxypropyl-methyl-bis[2-[(E)-tetradecylideneamino]oxyethyl]azanium iodide is CCCCCCCCCCCCC/C=N/OCC[N+](C)(CCO/N=C/CCCCCCCCCCCCC)CC(O)CO.[I-].
What is the InChIKey of 2,3-dihydroxypropyl-methyl-bis[2-[(E)-tetradecylideneamino]oxyethyl]azanium iodide?
The InChIKey is KFMKVYONRVDBPY-WKLXROADSA-M. The full InChI is InChI=1S/C36H74N3O4.HI/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-37-42-32-30-39(3,34-36(41)35-40)31-33-43-38-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h28-29,36,40-41H,4-27,30-35H2,1-3H3;1H/q+1;/p-1/b37-28+,38-29+;.
What are the key properties of 2,3-dihydroxypropyl-methyl-bis[2-[(E)-tetradecylideneamino]oxyethyl]azanium iodide?
2,3-dihydroxypropyl-methyl-bis[2-[(E)-tetradecylideneamino]oxyethyl]azanium iodide has a molecular weight of 739.91 g/mol, XLogP of 6.20, 35 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl-methyl-bis[2-[(E)-tetradecylideneamino]oxyethyl]azanium iodide is sourced from PubChem (CID 169268639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).