bis[6-(diethylamino)hexyl] carbonate;hydrate;dihydrochloride

C21H48Cl2N2O4 — CID 173301568

IUPACbis[6-(diethylamino)hexyl] carbonate;hydrate;dihydrochloride
SMILESCCN(CC)CCCCCCOC(=O)OCCCCCCN(CC)CC.Cl.Cl.O
InChIInChI=1S/C21H44N2O3.2ClH.H2O/c1-5-22(6-2)17-13-9-11-15-19-25-21(24)26-20-16-12-10-14-18-23(7-3)8-4;;;/h5-20H2,1-4H3;2*1H;1H2
InChIKeyDIWATZJLCFYXJQ-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.96
Rot. Bonds18

About bis[6-(diethylamino)hexyl] carbonate;hydrate;dihydrochloride

bis[6-(diethylamino)hexyl] carbonate;hydrate;dihydrochloride (PubChem CID 173301568) has the molecular formula C21H48Cl2N2O4 and a molecular weight of 463.53 g/mol. Its IUPAC name is bis[6-(diethylamino)hexyl] carbonate;hydrate;dihydrochloride.

Molecular Properties

Compound Namebis[6-(diethylamino)hexyl] carbonate;hydrate;dihydrochloride
PubChem CID173301568
Molecular FormulaC21H48Cl2N2O4
Molecular Weight463.53 g/mol
Exact Mass462.30
IUPAC Namebis[6-(diethylamino)hexyl] carbonate;hydrate;dihydrochloride
SMILESCCN(CC)CCCCCCOC(=O)OCCCCCCN(CC)CC.Cl.Cl.O
InChIInChI=1S/C21H44N2O3.2ClH.H2O/c1-5-22(6-2)17-13-9-11-15-19-25-21(24)26-20-16-12-10-14-18-23(7-3)8-4;;;/h5-20H2,1-4H3;2*1H;1H2
InChIKeyDIWATZJLCFYXJQ-UHFFFAOYSA-N
XLogP4.96
TPSA73.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis[6-(diethylamino)hexyl] carbonate
CID 54452513
bis[3-(diethylamino)propyl] carbonate
CID 18944359
bis[4-(diethylamino)butyl] propanedioate
CID 156562858
6-[4-hydroxybutyl(6-undecoxycarbonyloxyhexyl)amino]hexyl undecyl carbonate
CID 167299130
10-(diethylamino)decyl 2-methylprop-2-enoate
CID 88816088
5-[ethyl(6-nonoxycarbonyloxyhexyl)amino]pentyl 2-octyldodecanoate
CID 170383491
5-[3-[bis(5-decoxycarbonyloxypentyl)amino]propyl-(6-hydroxyhexyl)amino]pentyl decyl carbonate
CID 168999434
5-(diethylamino)pentyl (E)-but-2-enoate
CID 87067527
bis[2-(dihexylamino)ethyl] carbonate
CID 18944360
4-(diethylamino)butyl 3-oxobutanoate
CID 150051023
5-butoxycarbonyloxypentyl butyl carbonate
CID 91694808
heptyl octyl carbonate
CID 21498015

Frequently Asked Questions

What is the IUPAC name of bis[6-(diethylamino)hexyl] carbonate;hydrate;dihydrochloride?
The IUPAC name of bis[6-(diethylamino)hexyl] carbonate;hydrate;dihydrochloride (CID 173301568) is bis[6-(diethylamino)hexyl] carbonate;hydrate;dihydrochloride.
What is the SMILES notation for bis[6-(diethylamino)hexyl] carbonate;hydrate;dihydrochloride?
The canonical SMILES for bis[6-(diethylamino)hexyl] carbonate;hydrate;dihydrochloride is CCN(CC)CCCCCCOC(=O)OCCCCCCN(CC)CC.Cl.Cl.O.
What is the InChIKey of bis[6-(diethylamino)hexyl] carbonate;hydrate;dihydrochloride?
The InChIKey is DIWATZJLCFYXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N2O3.2ClH.H2O/c1-5-22(6-2)17-13-9-11-15-19-25-21(24)26-20-16-12-10-14-18-23(7-3)8-4;;;/h5-20H2,1-4H3;2*1H;1H2.
What are the key properties of bis[6-(diethylamino)hexyl] carbonate;hydrate;dihydrochloride?
bis[6-(diethylamino)hexyl] carbonate;hydrate;dihydrochloride has a molecular weight of 463.53 g/mol, XLogP of 4.96, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[6-(diethylamino)hexyl] carbonate;hydrate;dihydrochloride is sourced from PubChem (CID 173301568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).