sodium;bis(cyclohexylamino) carbonate;benzoate

C20H29N2NaO5 — CID 175308886

IUPACsodium;bis(cyclohexylamino) carbonate;benzoate
SMILESO=C(ONC1CCCCC1)ONC1CCCCC1.O=C([O-])c1ccccc1.[Na+]
InChIInChI=1S/C13H24N2O3.C7H6O2.Na/c16-13(17-14-11-7-3-1-4-8-11)18-15-12-9-5-2-6-10-12;8-7(9)6-4-2-1-3-5-6;/h11-12,14-15H,1-10H2;1-5H,(H,8,9);/q;;+1/p-1
InChIKeySNIQQPUMMAWIGH-UHFFFAOYSA-M
MW400.45 g/mol
LogP-0.13
Rot. Bonds5

About sodium;bis(cyclohexylamino) carbonate;benzoate

sodium;bis(cyclohexylamino) carbonate;benzoate (PubChem CID 175308886) has the molecular formula C20H29N2NaO5 and a molecular weight of 400.45 g/mol. Its IUPAC name is sodium;bis(cyclohexylamino) carbonate;benzoate.

Molecular Properties

Compound Namesodium;bis(cyclohexylamino) carbonate;benzoate
PubChem CID175308886
Molecular FormulaC20H29N2NaO5
Molecular Weight400.45 g/mol
Exact Mass400.20
IUPAC Namesodium;bis(cyclohexylamino) carbonate;benzoate
SMILESO=C(ONC1CCCCC1)ONC1CCCCC1.O=C([O-])c1ccccc1.[Na+]
InChIInChI=1S/C13H24N2O3.C7H6O2.Na/c16-13(17-14-11-7-3-1-4-8-11)18-15-12-9-5-2-6-10-12;8-7(9)6-4-2-1-3-5-6;/h11-12,14-15H,1-10H2;1-5H,(H,8,9);/q;;+1/p-1
InChIKeySNIQQPUMMAWIGH-UHFFFAOYSA-M
XLogP-0.13
TPSA99.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

sodium;formaldehyde;benzoate
CID 159976581
sodium 4-(cyclohexylsulfamoyl)benzoate
CID 122705986
azanium benzoate
CID 15830
benzoate tetrahydrate
CID 18510013
copper tribenzoate
CID 158096746
ruthenium(4+) tetrabenzoate
CID 173321421
calcium dibenzoate
CID 90470399
platinum(4+) tetrabenzoate
CID 173022810
cadmium(2+) benzoate
CID 22051861
triazanium;tribenzoate
CID 161450646
barium(2+) benzoate
CID 22608800
cadmium benzoate
CID 170839001

Frequently Asked Questions

What is the IUPAC name of sodium;bis(cyclohexylamino) carbonate;benzoate?
The IUPAC name of sodium;bis(cyclohexylamino) carbonate;benzoate (CID 175308886) is sodium;bis(cyclohexylamino) carbonate;benzoate.
What is the SMILES notation for sodium;bis(cyclohexylamino) carbonate;benzoate?
The canonical SMILES for sodium;bis(cyclohexylamino) carbonate;benzoate is O=C(ONC1CCCCC1)ONC1CCCCC1.O=C([O-])c1ccccc1.[Na+].
What is the InChIKey of sodium;bis(cyclohexylamino) carbonate;benzoate?
The InChIKey is SNIQQPUMMAWIGH-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H24N2O3.C7H6O2.Na/c16-13(17-14-11-7-3-1-4-8-11)18-15-12-9-5-2-6-10-12;8-7(9)6-4-2-1-3-5-6;/h11-12,14-15H,1-10H2;1-5H,(H,8,9);/q;;+1/p-1.
What are the key properties of sodium;bis(cyclohexylamino) carbonate;benzoate?
sodium;bis(cyclohexylamino) carbonate;benzoate has a molecular weight of 400.45 g/mol, XLogP of -0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis(cyclohexylamino) carbonate;benzoate is sourced from PubChem (CID 175308886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).