4-[(dimethylamino)methyl]-1,7-di(tetradecoxy)heptan-4-ol

C38H79NO3 — CID 175899359

IUPAC4-[(dimethylamino)methyl]-1,7-di(tetradecoxy)heptan-4-ol
SMILESCCCCCCCCCCCCCCOCCCC(O)(CCCOCCCCCCCCCCCCCC)CN(C)C
InChIInChI=1S/C38H79NO3/c1-5-7-9-11-13-15-17-19-21-23-25-27-33-41-35-29-31-38(40,37-39(3)4)32-30-36-42-34-28-26-24-22-20-18-16-14-12-10-8-6-2/h40H,5-37H2,1-4H3
InChIKeyGWGWIQHKGLEUPQ-UHFFFAOYSA-N
MW598.05 g/mol
LogP11.27
Rot. Bonds36

About 4-[(dimethylamino)methyl]-1,7-di(tetradecoxy)heptan-4-ol

4-[(dimethylamino)methyl]-1,7-di(tetradecoxy)heptan-4-ol (PubChem CID 175899359) has the molecular formula C38H79NO3 and a molecular weight of 598.05 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-1,7-di(tetradecoxy)heptan-4-ol.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-1,7-di(tetradecoxy)heptan-4-ol
PubChem CID175899359
Molecular FormulaC38H79NO3
Molecular Weight598.05 g/mol
Exact Mass597.61
IUPAC Name4-[(dimethylamino)methyl]-1,7-di(tetradecoxy)heptan-4-ol
SMILESCCCCCCCCCCCCCCOCCCC(O)(CCCOCCCCCCCCCCCCCC)CN(C)C
InChIInChI=1S/C38H79NO3/c1-5-7-9-11-13-15-17-19-21-23-25-27-33-41-35-29-31-38(40,37-39(3)4)32-30-36-42-34-28-26-24-22-20-18-16-14-12-10-8-6-2/h40H,5-37H2,1-4H3
InChIKeyGWGWIQHKGLEUPQ-UHFFFAOYSA-N
XLogP11.27
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.05
LogP ≤ 511.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

21-[(dimethylamino)methyl]hentetracontan-21-ol;hydrobromide
CID 175990345
2-(5-butoxypentyl)-N,N,N',N'-tetramethyl-2-(octoxymethyl)propane-1,3-diamine
CID 58492058
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769
1-decoxydocosane
CID 87077677
1-dodecoxyhexadecane
CID 22256973
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729
1-hexacosoxyhexacosane
CID 56611156
2-tetradecoxyethanol
CID 16491
2-dodecoxyethanol
CID 24750

Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-1,7-di(tetradecoxy)heptan-4-ol?
The IUPAC name of 4-[(dimethylamino)methyl]-1,7-di(tetradecoxy)heptan-4-ol (CID 175899359) is 4-[(dimethylamino)methyl]-1,7-di(tetradecoxy)heptan-4-ol.
What is the SMILES notation for 4-[(dimethylamino)methyl]-1,7-di(tetradecoxy)heptan-4-ol?
The canonical SMILES for 4-[(dimethylamino)methyl]-1,7-di(tetradecoxy)heptan-4-ol is CCCCCCCCCCCCCCOCCCC(O)(CCCOCCCCCCCCCCCCCC)CN(C)C.
What is the InChIKey of 4-[(dimethylamino)methyl]-1,7-di(tetradecoxy)heptan-4-ol?
The InChIKey is GWGWIQHKGLEUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H79NO3/c1-5-7-9-11-13-15-17-19-21-23-25-27-33-41-35-29-31-38(40,37-39(3)4)32-30-36-42-34-28-26-24-22-20-18-16-14-12-10-8-6-2/h40H,5-37H2,1-4H3.
What are the key properties of 4-[(dimethylamino)methyl]-1,7-di(tetradecoxy)heptan-4-ol?
4-[(dimethylamino)methyl]-1,7-di(tetradecoxy)heptan-4-ol has a molecular weight of 598.05 g/mol, XLogP of 11.27, 36 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-1,7-di(tetradecoxy)heptan-4-ol is sourced from PubChem (CID 175899359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).