disodium;1-cycloundec-5-en-1-yl-1,5-diazacycloundec-5-ene;carbonate

C21H36N2Na2O3 — CID 68754681

IUPACdisodium;1-cycloundec-5-en-1-yl-1,5-diazacycloundec-5-ene;carbonate
SMILESC1=CCCCC(N2CCCCC/C=N\CCC2)CCCCC1.O=C([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C20H36N2.CH2O3.2Na/c1-2-4-6-10-15-20(14-9-5-3-1)22-18-12-8-7-11-16-21-17-13-19-22;2-1(3)4;;/h1,3,16,20H,2,4-15,17-19H2;(H2,2,3,4);;/q;;2*+1/p-2/b3-1?,21-16-;;;
InChIKeyHYUDPJJUEIMCOJ-PPYWWHSBSA-L
MW410.51 g/mol
LogP-3.06
Rot. Bonds1

About disodium;1-cycloundec-5-en-1-yl-1,5-diazacycloundec-5-ene;carbonate

disodium;1-cycloundec-5-en-1-yl-1,5-diazacycloundec-5-ene;carbonate (PubChem CID 68754681) has the molecular formula C21H36N2Na2O3 and a molecular weight of 410.51 g/mol. Its IUPAC name is disodium;1-cycloundec-5-en-1-yl-1,5-diazacycloundec-5-ene;carbonate.

Molecular Properties

Compound Namedisodium;1-cycloundec-5-en-1-yl-1,5-diazacycloundec-5-ene;carbonate
PubChem CID68754681
Molecular FormulaC21H36N2Na2O3
Molecular Weight410.51 g/mol
Exact Mass410.25
IUPAC Namedisodium;1-cycloundec-5-en-1-yl-1,5-diazacycloundec-5-ene;carbonate
SMILESC1=CCCCC(N2CCCCC/C=N\CCC2)CCCCC1.O=C([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C20H36N2.CH2O3.2Na/c1-2-4-6-10-15-20(14-9-5-3-1)22-18-12-8-7-11-16-21-17-13-19-22;2-1(3)4;;/h1,3,16,20H,2,4-15,17-19H2;(H2,2,3,4);;/q;;2*+1/p-2/b3-1?,21-16-;;;
InChIKeyHYUDPJJUEIMCOJ-PPYWWHSBSA-L
XLogP-3.06
TPSA78.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 5-3.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;1-cycloundec-5-en-1-yl-1,5-diazacycloundec-5-ene;carbonate?
The IUPAC name of disodium;1-cycloundec-5-en-1-yl-1,5-diazacycloundec-5-ene;carbonate (CID 68754681) is disodium;1-cycloundec-5-en-1-yl-1,5-diazacycloundec-5-ene;carbonate.
What is the SMILES notation for disodium;1-cycloundec-5-en-1-yl-1,5-diazacycloundec-5-ene;carbonate?
The canonical SMILES for disodium;1-cycloundec-5-en-1-yl-1,5-diazacycloundec-5-ene;carbonate is C1=CCCCC(N2CCCCC/C=N\CCC2)CCCCC1.O=C([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;1-cycloundec-5-en-1-yl-1,5-diazacycloundec-5-ene;carbonate?
The InChIKey is HYUDPJJUEIMCOJ-PPYWWHSBSA-L. The full InChI is InChI=1S/C20H36N2.CH2O3.2Na/c1-2-4-6-10-15-20(14-9-5-3-1)22-18-12-8-7-11-16-21-17-13-19-22;2-1(3)4;;/h1,3,16,20H,2,4-15,17-19H2;(H2,2,3,4);;/q;;2*+1/p-2/b3-1?,21-16-;;;.
What are the key properties of disodium;1-cycloundec-5-en-1-yl-1,5-diazacycloundec-5-ene;carbonate?
disodium;1-cycloundec-5-en-1-yl-1,5-diazacycloundec-5-ene;carbonate has a molecular weight of 410.51 g/mol, XLogP of -3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-cycloundec-5-en-1-yl-1,5-diazacycloundec-5-ene;carbonate is sourced from PubChem (CID 68754681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).