CID 158999175

C48H55BN6NaO13 — CID 158999175

IUPAC—
SMILESC1COCCN1.CC(=O)OOC(C)=O.CCOC(=O)c1cccn2cc(-c3ccc(C=O)cc3)nc12.CCOC(=O)c1cccn2cc(-c3ccc(CN4CCOCC4)cc3)nc12.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C21H23N3O3.C17H14N2O3.C4H9NO.C4H6O4.C2H3BO2.Na/c1-2-27-21(25)18-4-3-9-24-15-19(22-20(18)24)17-7-5-16(6-8-17)14-23-10-12-26-13-11-23;1-2-22-17(21)14-4-3-9-19-10-15(18-16(14)19)13-7-5-12(11-20)6-8-13;1-3-6-4-2-5-1;1-3(5)7-8-4(2)6;1-2(4)5-3;/h3-9,15H,2,10-14H2,1H3;3-11H,2H2,1H3;5H,1-4H2;1-2H3;1H3;/q;;;;-1;+1
InChIKeyZAFDPWWPBLFIMD-UHFFFAOYSA-N
MW957.80 g/mol
LogP2.27
Rot. Bonds9

About CID 158999175

CID 158999175 (PubChem CID 158999175) has the molecular formula C48H55BN6NaO13 and a molecular weight of 957.80 g/mol.

Molecular Properties

Compound NameCID 158999175
PubChem CID158999175
Molecular FormulaC48H55BN6NaO13
Molecular Weight957.80 g/mol
Exact Mass957.38
IUPAC Name—
SMILESC1COCCN1.CC(=O)OOC(C)=O.CCOC(=O)c1cccn2cc(-c3ccc(C=O)cc3)nc12.CCOC(=O)c1cccn2cc(-c3ccc(CN4CCOCC4)cc3)nc12.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C21H23N3O3.C17H14N2O3.C4H9NO.C4H6O4.C2H3BO2.Na/c1-2-27-21(25)18-4-3-9-24-15-19(22-20(18)24)17-7-5-16(6-8-17)14-23-10-12-26-13-11-23;1-2-22-17(21)14-4-3-9-19-10-15(18-16(14)19)13-7-5-12(11-20)6-8-13;1-3-6-4-2-5-1;1-3(5)7-8-4(2)6;1-2(4)5-3;/h3-9,15H,2,10-14H2,1H3;3-11H,2H2,1H3;5H,1-4H2;1-2H3;1H3;/q;;;;-1;+1
InChIKeyZAFDPWWPBLFIMD-UHFFFAOYSA-N
XLogP2.27
TPSA216.90 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.80
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158999175?
The IUPAC name of CID 158999175 (CID 158999175) is not available.
What is the SMILES notation for CID 158999175?
The canonical SMILES for CID 158999175 is C1COCCN1.CC(=O)OOC(C)=O.CCOC(=O)c1cccn2cc(-c3ccc(C=O)cc3)nc12.CCOC(=O)c1cccn2cc(-c3ccc(CN4CCOCC4)cc3)nc12.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 158999175?
The InChIKey is ZAFDPWWPBLFIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3.C17H14N2O3.C4H9NO.C4H6O4.C2H3BO2.Na/c1-2-27-21(25)18-4-3-9-24-15-19(22-20(18)24)17-7-5-16(6-8-17)14-23-10-12-26-13-11-23;1-2-22-17(21)14-4-3-9-19-10-15(18-16(14)19)13-7-5-12(11-20)6-8-13;1-3-6-4-2-5-1;1-3(5)7-8-4(2)6;1-2(4)5-3;/h3-9,15H,2,10-14H2,1H3;3-11H,2H2,1H3;5H,1-4H2;1-2H3;1H3;/q;;;;-1;+1.
What are the key properties of CID 158999175?
CID 158999175 has a molecular weight of 957.80 g/mol, XLogP of 2.27, 9 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158999175 is sourced from PubChem (CID 158999175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).