CID 173425852

C26H45Cl2N4NaO11 — CID 173425852

IUPAC—
SMILESC1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1.CCCC(C)C1(CC)C(=O)NC(=O)N=C1[O-].[Na+].[O-][Cl+3]([O-])([O-])O.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C15H26N2.C11H18N2O3.2ClHO4.Na/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17;1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;2*2-1(3,4)5;/h12-15H,1-11H2;7H,4-6H2,1-3H3,(H2,12,13,14,15,16);2*(H,2,3,4,5);/q;;;;+1/p-1/t12-,13-,14-,15+;;;;/m0..../s1
InChIKeySXJIXQYDXLXXJG-MVRMLYGDSA-M
MW683.56 g/mol
LogP-8.07
Rot. Bonds4

About CID 173425852

CID 173425852 (PubChem CID 173425852) has the molecular formula C26H45Cl2N4NaO11 and a molecular weight of 683.56 g/mol.

Molecular Properties

Compound NameCID 173425852
PubChem CID173425852
Molecular FormulaC26H45Cl2N4NaO11
Molecular Weight683.56 g/mol
Exact Mass682.24
IUPAC Name—
SMILESC1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1.CCCC(C)C1(CC)C(=O)NC(=O)N=C1[O-].[Na+].[O-][Cl+3]([O-])([O-])O.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C15H26N2.C11H18N2O3.2ClHO4.Na/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17;1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;2*2-1(3,4)5;/h12-15H,1-11H2;7H,4-6H2,1-3H3,(H2,12,13,14,15,16);2*(H,2,3,4,5);/q;;;;+1/p-1/t12-,13-,14-,15+;;;;/m0..../s1
InChIKeySXJIXQYDXLXXJG-MVRMLYGDSA-M
XLogP-8.07
TPSA266.89 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.56
LogP ≤ 5-8.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 173425852?
The IUPAC name of CID 173425852 (CID 173425852) is not available.
What is the SMILES notation for CID 173425852?
The canonical SMILES for CID 173425852 is C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1.CCCC(C)C1(CC)C(=O)NC(=O)N=C1[O-].[Na+].[O-][Cl+3]([O-])([O-])O.[O-][Cl+3]([O-])([O-])O.
What is the InChIKey of CID 173425852?
The InChIKey is SXJIXQYDXLXXJG-MVRMLYGDSA-M. The full InChI is InChI=1S/C15H26N2.C11H18N2O3.2ClHO4.Na/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17;1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;2*2-1(3,4)5;/h12-15H,1-11H2;7H,4-6H2,1-3H3,(H2,12,13,14,15,16);2*(H,2,3,4,5);/q;;;;+1/p-1/t12-,13-,14-,15+;;;;/m0..../s1.
What are the key properties of CID 173425852?
CID 173425852 has a molecular weight of 683.56 g/mol, XLogP of -8.07, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173425852 is sourced from PubChem (CID 173425852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).