CID 11017493

C36H54AlClN2O2 — CID 11017493

IUPAC—
SMILESCC(C)(C)C1=C/C(=C/N[C@@H]2CCCC[C@H]2N/C=C2/C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1.[Al]Cl
InChIInChI=1S/C36H54N2O2.Al.ClH/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;;/h17-22,29-30,37-38H,13-16H2,1-12H3;;1H/q;+1;/p-1/b23-21-,24-22-;;/t29-,30-;;/m1../s1
InChIKeyCOEPTVAQEIMVHU-OMGGKBJGSA-M
MW609.28 g/mol
LogP8.61
Rot. Bonds4

About CID 11017493

CID 11017493 (PubChem CID 11017493) has the molecular formula C36H54AlClN2O2 and a molecular weight of 609.28 g/mol.

Molecular Properties

Compound NameCID 11017493
PubChem CID11017493
Molecular FormulaC36H54AlClN2O2
Molecular Weight609.28 g/mol
Exact Mass608.37
IUPAC Name—
SMILESCC(C)(C)C1=C/C(=C/N[C@@H]2CCCC[C@H]2N/C=C2/C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1.[Al]Cl
InChIInChI=1S/C36H54N2O2.Al.ClH/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;;/h17-22,29-30,37-38H,13-16H2,1-12H3;;1H/q;+1;/p-1/b23-21-,24-22-;;/t29-,30-;;/m1../s1
InChIKeyCOEPTVAQEIMVHU-OMGGKBJGSA-M
XLogP8.61
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.28
LogP ≤ 58.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 11017493?
The IUPAC name of CID 11017493 (CID 11017493) is not available.
What is the SMILES notation for CID 11017493?
The canonical SMILES for CID 11017493 is CC(C)(C)C1=C/C(=C/N[C@@H]2CCCC[C@H]2N/C=C2/C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1.[Al]Cl.
What is the InChIKey of CID 11017493?
The InChIKey is COEPTVAQEIMVHU-OMGGKBJGSA-M. The full InChI is InChI=1S/C36H54N2O2.Al.ClH/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;;/h17-22,29-30,37-38H,13-16H2,1-12H3;;1H/q;+1;/p-1/b23-21-,24-22-;;/t29-,30-;;/m1../s1.
What are the key properties of CID 11017493?
CID 11017493 has a molecular weight of 609.28 g/mol, XLogP of 8.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11017493 is sourced from PubChem (CID 11017493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).