CID 21127313

C22H36NO9-4 — CID 21127313

IUPAC—
SMILESCCC(C(=O)[O-])C1CCCCC1.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[CH2]CN(CC)CC
InChIInChI=1S/C10H18O2.C6H14N.C6H8O7/c1-2-9(10(11)12)8-6-4-3-5-7-8;1-4-7(5-2)6-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-9H,2-7H2,1H3,(H,11,12);1,4-6H2,2-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-4
InChIKeyOHURLRXJAJJLQD-UHFFFAOYSA-J
MW458.53 g/mol
LogP-2.75
Rot. Bonds11

About CID 21127313

CID 21127313 (PubChem CID 21127313) has the molecular formula C22H36NO9-4 and a molecular weight of 458.53 g/mol.

Molecular Properties

Compound NameCID 21127313
PubChem CID21127313
Molecular FormulaC22H36NO9-4
Molecular Weight458.53 g/mol
Exact Mass458.24
IUPAC Name—
SMILESCCC(C(=O)[O-])C1CCCCC1.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[CH2]CN(CC)CC
InChIInChI=1S/C10H18O2.C6H14N.C6H8O7/c1-2-9(10(11)12)8-6-4-3-5-7-8;1-4-7(5-2)6-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-9H,2-7H2,1H3,(H,11,12);1,4-6H2,2-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-4
InChIKeyOHURLRXJAJJLQD-UHFFFAOYSA-J
XLogP-2.75
TPSA183.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 5-2.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of CID 21127313?
The IUPAC name of CID 21127313 (CID 21127313) is not available.
What is the SMILES notation for CID 21127313?
The canonical SMILES for CID 21127313 is CCC(C(=O)[O-])C1CCCCC1.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[CH2]CN(CC)CC.
What is the InChIKey of CID 21127313?
The InChIKey is OHURLRXJAJJLQD-UHFFFAOYSA-J. The full InChI is InChI=1S/C10H18O2.C6H14N.C6H8O7/c1-2-9(10(11)12)8-6-4-3-5-7-8;1-4-7(5-2)6-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-9H,2-7H2,1H3,(H,11,12);1,4-6H2,2-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-4.
What are the key properties of CID 21127313?
CID 21127313 has a molecular weight of 458.53 g/mol, XLogP of -2.75, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21127313 is sourced from PubChem (CID 21127313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).