CID 159387349

C66H79N9O5 — CID 159387349

IUPAC—
SMILESC.C.CC(=O)NC1=CCC(c2ccc(CN3CCOCC3)nc2)c2ccccc21.CC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12.Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12.[2H][2H]
InChIInChI=1S/C22H25N3O2.C22H23N3O2.C20H21N3O.2CH4.H2/c2*1-16(26)24-22-9-8-19(20-4-2-3-5-21(20)22)17-6-7-18(23-14-17)15-25-10-12-27-13-11-25;21-20-8-7-17(18-3-1-2-4-19(18)20)15-5-6-16(22-13-15)14-23-9-11-24-12-10-23;;;/h2-7,9,14,19H,8,10-13,15H2,1H3,(H,24,26);2-9,14H,10-13,15H2,1H3,(H,24,26);1-8,13H,9-12,14,21H2;2*1H4;1H/i;;;;;1+1D
InChIKeyLLQYQZGRVMUHAS-RUMSNVNRSA-N
MW1080.43 g/mol
LogP11.45
Rot. Bonds11

About CID 159387349

CID 159387349 (PubChem CID 159387349) has the molecular formula C66H79N9O5 and a molecular weight of 1080.43 g/mol.

Molecular Properties

Compound NameCID 159387349
PubChem CID159387349
Molecular FormulaC66H79N9O5
Molecular Weight1080.43 g/mol
Exact Mass1079.63
IUPAC Name—
SMILESC.C.CC(=O)NC1=CCC(c2ccc(CN3CCOCC3)nc2)c2ccccc21.CC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12.Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12.[2H][2H]
InChIInChI=1S/C22H25N3O2.C22H23N3O2.C20H21N3O.2CH4.H2/c2*1-16(26)24-22-9-8-19(20-4-2-3-5-21(20)22)17-6-7-18(23-14-17)15-25-10-12-27-13-11-25;21-20-8-7-17(18-3-1-2-4-19(18)20)15-5-6-16(22-13-15)14-23-9-11-24-12-10-23;;;/h2-7,9,14,19H,8,10-13,15H2,1H3,(H,24,26);2-9,14H,10-13,15H2,1H3,(H,24,26);1-8,13H,9-12,14,21H2;2*1H4;1H/i;;;;;1+1D
InChIKeyLLQYQZGRVMUHAS-RUMSNVNRSA-N
XLogP11.45
TPSA160.30 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001080.43
LogP ≤ 511.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159387349?
The IUPAC name of CID 159387349 (CID 159387349) is not available.
What is the SMILES notation for CID 159387349?
The canonical SMILES for CID 159387349 is C.C.CC(=O)NC1=CCC(c2ccc(CN3CCOCC3)nc2)c2ccccc21.CC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12.Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12.[2H][2H].
What is the InChIKey of CID 159387349?
The InChIKey is LLQYQZGRVMUHAS-RUMSNVNRSA-N. The full InChI is InChI=1S/C22H25N3O2.C22H23N3O2.C20H21N3O.2CH4.H2/c2*1-16(26)24-22-9-8-19(20-4-2-3-5-21(20)22)17-6-7-18(23-14-17)15-25-10-12-27-13-11-25;21-20-8-7-17(18-3-1-2-4-19(18)20)15-5-6-16(22-13-15)14-23-9-11-24-12-10-23;;;/h2-7,9,14,19H,8,10-13,15H2,1H3,(H,24,26);2-9,14H,10-13,15H2,1H3,(H,24,26);1-8,13H,9-12,14,21H2;2*1H4;1H/i;;;;;1+1D.
What are the key properties of CID 159387349?
CID 159387349 has a molecular weight of 1080.43 g/mol, XLogP of 11.45, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159387349 is sourced from PubChem (CID 159387349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).