CID 159457289

C65H84BN14O10U+ — CID 159457289

IUPAC—
SMILESCc1cc(C(=O)NCCN2CCOCC2)n(C)c1.Cc1cc(C(=O)NCCN2CCOCC2)n(C)c1.Cn1cc(NC(=O)c2cc3ccccc3cn2)cc1C(=O)NCC[N+]1(C)CCOCC1.Cn1cc(NC(=O)c2cc3ccccc3cn2)cc1C(=O)O.[3H][B].[U]
InChIInChI=1S/C23H27N5O3.C16H13N3O3.2C13H21N3O2.BH.U/c1-27-16-19(26-22(29)20-13-17-5-3-4-6-18(17)15-25-20)14-21(27)23(30)24-7-8-28(2)9-11-31-12-10-28;1-19-9-12(7-14(19)16(21)22)18-15(20)13-6-10-4-2-3-5-11(10)8-17-13;2*1-11-9-12(15(2)10-11)13(17)14-3-4-16-5-7-18-8-6-16;;/h3-6,13-16H,7-12H2,1-2H3,(H-,24,26,29,30);2-9H,1H3,(H,18,20)(H,21,22);2*9-10H,3-8H2,1-2H3,(H,14,17);1H;/p+1/i;;;;1T;
InChIKeyLASORMMHDOOJSC-CPJDLHOHSA-O
MW1472.32 g/mol
LogP4.70
Rot. Bonds17

About CID 159457289

CID 159457289 (PubChem CID 159457289) has the molecular formula C65H84BN14O10U+ and a molecular weight of 1472.32 g/mol.

Molecular Properties

Compound NameCID 159457289
PubChem CID159457289
Molecular FormulaC65H84BN14O10U+
Molecular Weight1472.32 g/mol
Exact Mass1471.72
IUPAC Name—
SMILESCc1cc(C(=O)NCCN2CCOCC2)n(C)c1.Cc1cc(C(=O)NCCN2CCOCC2)n(C)c1.Cn1cc(NC(=O)c2cc3ccccc3cn2)cc1C(=O)NCC[N+]1(C)CCOCC1.Cn1cc(NC(=O)c2cc3ccccc3cn2)cc1C(=O)O.[3H][B].[U]
InChIInChI=1S/C23H27N5O3.C16H13N3O3.2C13H21N3O2.BH.U/c1-27-16-19(26-22(29)20-13-17-5-3-4-6-18(17)15-25-20)14-21(27)23(30)24-7-8-28(2)9-11-31-12-10-28;1-19-9-12(7-14(19)16(21)22)18-15(20)13-6-10-4-2-3-5-11(10)8-17-13;2*1-11-9-12(15(2)10-11)13(17)14-3-4-16-5-7-18-8-6-16;;/h3-6,13-16H,7-12H2,1-2H3,(H-,24,26,29,30);2-9H,1H3,(H,18,20)(H,21,22);2*9-10H,3-8H2,1-2H3,(H,14,17);1H;/p+1/i;;;;1T;
InChIKeyLASORMMHDOOJSC-CPJDLHOHSA-O
XLogP4.70
TPSA262.47 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001472.32
LogP ≤ 54.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze CID 159457289 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 159457289?
The IUPAC name of CID 159457289 (CID 159457289) is not available.
What is the SMILES notation for CID 159457289?
The canonical SMILES for CID 159457289 is Cc1cc(C(=O)NCCN2CCOCC2)n(C)c1.Cc1cc(C(=O)NCCN2CCOCC2)n(C)c1.Cn1cc(NC(=O)c2cc3ccccc3cn2)cc1C(=O)NCC[N+]1(C)CCOCC1.Cn1cc(NC(=O)c2cc3ccccc3cn2)cc1C(=O)O.[3H][B].[U].
What is the InChIKey of CID 159457289?
The InChIKey is LASORMMHDOOJSC-CPJDLHOHSA-O. The full InChI is InChI=1S/C23H27N5O3.C16H13N3O3.2C13H21N3O2.BH.U/c1-27-16-19(26-22(29)20-13-17-5-3-4-6-18(17)15-25-20)14-21(27)23(30)24-7-8-28(2)9-11-31-12-10-28;1-19-9-12(7-14(19)16(21)22)18-15(20)13-6-10-4-2-3-5-11(10)8-17-13;2*1-11-9-12(15(2)10-11)13(17)14-3-4-16-5-7-18-8-6-16;;/h3-6,13-16H,7-12H2,1-2H3,(H-,24,26,29,30);2-9H,1H3,(H,18,20)(H,21,22);2*9-10H,3-8H2,1-2H3,(H,14,17);1H;/p+1/i;;;;1T;.
What are the key properties of CID 159457289?
CID 159457289 has a molecular weight of 1472.32 g/mol, XLogP of 4.70, 17 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159457289 is sourced from PubChem (CID 159457289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).