CID 162274111

C89H115ClCu2N3NaO — CID 162274111

IUPAC—
SMILESCC(C)(C)[O-].CC1CC[C@@H](c2ccccc2)[C@@]2([CH-]N(c3c(C(C)C)cccc3C(C)C)C(C)(C)C2)C1.CC1CC[C@@H](c2ccccc2)[C@@]2([CH-]N(c3c(C(C)C)cccc3C(C)C)C(C)(C)C2)C1.Cl[Cu+].[Cu+2].[Na+].c1ccc(Cc2ccccc2)cc1.c1ccc([N-]c2ccccc2)cc1
InChIInChI=1S/2C30H42N.C13H12.C12H10N.C4H9O.ClH.2Cu.Na/c2*1-21(2)25-14-11-15-26(22(3)4)28(25)31-20-30(19-29(31,6)7)18-23(5)16-17-27(30)24-12-9-8-10-13-24;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-4(2,3)5;;;;/h2*8-15,20-23,27H,16-19H2,1-7H3;1-10H,11H2;1-10H;1-3H3;1H;;;/q2*-1;;2*-1;;2*+2;+1/p-1/t2*23?,27-,30-;;;;;;;/m00......./s1
InChIKeyCOPYUAWPWVAVMN-GDKXFCIESA-M
MW1428.45 g/mol
LogP22.48
Rot. Bonds12

About CID 162274111

CID 162274111 (PubChem CID 162274111) has the molecular formula C89H115ClCu2N3NaO and a molecular weight of 1428.45 g/mol.

Molecular Properties

Compound NameCID 162274111
PubChem CID162274111
Molecular FormulaC89H115ClCu2N3NaO
Molecular Weight1428.45 g/mol
Exact Mass1425.72
IUPAC Name—
SMILESCC(C)(C)[O-].CC1CC[C@@H](c2ccccc2)[C@@]2([CH-]N(c3c(C(C)C)cccc3C(C)C)C(C)(C)C2)C1.CC1CC[C@@H](c2ccccc2)[C@@]2([CH-]N(c3c(C(C)C)cccc3C(C)C)C(C)(C)C2)C1.Cl[Cu+].[Cu+2].[Na+].c1ccc(Cc2ccccc2)cc1.c1ccc([N-]c2ccccc2)cc1
InChIInChI=1S/2C30H42N.C13H12.C12H10N.C4H9O.ClH.2Cu.Na/c2*1-21(2)25-14-11-15-26(22(3)4)28(25)31-20-30(19-29(31,6)7)18-23(5)16-17-27(30)24-12-9-8-10-13-24;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-4(2,3)5;;;;/h2*8-15,20-23,27H,16-19H2,1-7H3;1-10H,11H2;1-10H;1-3H3;1H;;;/q2*-1;;2*-1;;2*+2;+1/p-1/t2*23?,27-,30-;;;;;;;/m00......./s1
InChIKeyCOPYUAWPWVAVMN-GDKXFCIESA-M
XLogP22.48
TPSA43.64 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001428.45
LogP ≤ 522.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162274111?
The IUPAC name of CID 162274111 (CID 162274111) is not available.
What is the SMILES notation for CID 162274111?
The canonical SMILES for CID 162274111 is CC(C)(C)[O-].CC1CC[C@@H](c2ccccc2)[C@@]2([CH-]N(c3c(C(C)C)cccc3C(C)C)C(C)(C)C2)C1.CC1CC[C@@H](c2ccccc2)[C@@]2([CH-]N(c3c(C(C)C)cccc3C(C)C)C(C)(C)C2)C1.Cl[Cu+].[Cu+2].[Na+].c1ccc(Cc2ccccc2)cc1.c1ccc([N-]c2ccccc2)cc1.
What is the InChIKey of CID 162274111?
The InChIKey is COPYUAWPWVAVMN-GDKXFCIESA-M. The full InChI is InChI=1S/2C30H42N.C13H12.C12H10N.C4H9O.ClH.2Cu.Na/c2*1-21(2)25-14-11-15-26(22(3)4)28(25)31-20-30(19-29(31,6)7)18-23(5)16-17-27(30)24-12-9-8-10-13-24;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-4(2,3)5;;;;/h2*8-15,20-23,27H,16-19H2,1-7H3;1-10H,11H2;1-10H;1-3H3;1H;;;/q2*-1;;2*-1;;2*+2;+1/p-1/t2*23?,27-,30-;;;;;;;/m00......./s1.
What are the key properties of CID 162274111?
CID 162274111 has a molecular weight of 1428.45 g/mol, XLogP of 22.48, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162274111 is sourced from PubChem (CID 162274111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).