[2,2-bis(dibutylamino)cyclohexyl] hydrogen carbonate;dihydrochloride

C23H48Cl2N2O3 — CID 140974005

IUPAC[2,2-bis(dibutylamino)cyclohexyl] hydrogen carbonate;dihydrochloride
SMILESCCCCN(CCCC)C1(N(CCCC)CCCC)CCCCC1OC(=O)O.Cl.Cl
InChIInChI=1S/C23H46N2O3.2ClH/c1-5-9-17-24(18-10-6-2)23(25(19-11-7-3)20-12-8-4)16-14-13-15-21(23)28-22(26)27;;/h21H,5-20H2,1-4H3,(H,26,27);2*1H
InChIKeyVASWPKWLGIGDEU-UHFFFAOYSA-N
MW471.55 g/mol
LogP6.97
Rot. Bonds15

About [2,2-bis(dibutylamino)cyclohexyl] hydrogen carbonate;dihydrochloride

[2,2-bis(dibutylamino)cyclohexyl] hydrogen carbonate;dihydrochloride (PubChem CID 140974005) has the molecular formula C23H48Cl2N2O3 and a molecular weight of 471.55 g/mol. Its IUPAC name is [2,2-bis(dibutylamino)cyclohexyl] hydrogen carbonate;dihydrochloride.

Molecular Properties

Compound Name[2,2-bis(dibutylamino)cyclohexyl] hydrogen carbonate;dihydrochloride
PubChem CID140974005
Molecular FormulaC23H48Cl2N2O3
Molecular Weight471.55 g/mol
Exact Mass470.30
IUPAC Name[2,2-bis(dibutylamino)cyclohexyl] hydrogen carbonate;dihydrochloride
SMILESCCCCN(CCCC)C1(N(CCCC)CCCC)CCCCC1OC(=O)O.Cl.Cl
InChIInChI=1S/C23H46N2O3.2ClH/c1-5-9-17-24(18-10-6-2)23(25(19-11-7-3)20-12-8-4)16-14-13-15-21(23)28-22(26)27;;/h21H,5-20H2,1-4H3,(H,26,27);2*1H
InChIKeyVASWPKWLGIGDEU-UHFFFAOYSA-N
XLogP6.97
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,2-bis(dibutylamino)cyclohexyl] hydrogen carbonate;dihydrochloride?
The IUPAC name of [2,2-bis(dibutylamino)cyclohexyl] hydrogen carbonate;dihydrochloride (CID 140974005) is [2,2-bis(dibutylamino)cyclohexyl] hydrogen carbonate;dihydrochloride.
What is the SMILES notation for [2,2-bis(dibutylamino)cyclohexyl] hydrogen carbonate;dihydrochloride?
The canonical SMILES for [2,2-bis(dibutylamino)cyclohexyl] hydrogen carbonate;dihydrochloride is CCCCN(CCCC)C1(N(CCCC)CCCC)CCCCC1OC(=O)O.Cl.Cl.
What is the InChIKey of [2,2-bis(dibutylamino)cyclohexyl] hydrogen carbonate;dihydrochloride?
The InChIKey is VASWPKWLGIGDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N2O3.2ClH/c1-5-9-17-24(18-10-6-2)23(25(19-11-7-3)20-12-8-4)16-14-13-15-21(23)28-22(26)27;;/h21H,5-20H2,1-4H3,(H,26,27);2*1H.
What are the key properties of [2,2-bis(dibutylamino)cyclohexyl] hydrogen carbonate;dihydrochloride?
[2,2-bis(dibutylamino)cyclohexyl] hydrogen carbonate;dihydrochloride has a molecular weight of 471.55 g/mol, XLogP of 6.97, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(dibutylamino)cyclohexyl] hydrogen carbonate;dihydrochloride is sourced from PubChem (CID 140974005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).