CID 159396456

C56H79BN10NaO13 — CID 159396456

IUPAC—
SMILESC1CCNCC1.CC(=O)O.CC(=O)OOC(C)=O.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(C=O)c1)CC(=O)C2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCCC3)c1)CC(=O)C2.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C24H33N5O2.C19H22N4O3.C5H11N.C4H6O4.C2H3BO2.C2H4O2.Na/c1-2-3-12-31-24-26-22(25)21-14-20(30)17-29(23(21)27-24)16-19-9-7-8-18(13-19)15-28-10-5-4-6-11-28;1-2-3-7-26-19-21-17(20)16-9-15(25)11-23(18(16)22-19)10-13-5-4-6-14(8-13)12-24;1-2-4-6-5-3-1;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2(3)4;/h7-9,13H,2-6,10-12,14-17H2,1H3,(H2,25,26,27);4-6,8,12H,2-3,7,9-11H2,1H3,(H2,20,21,22);6H,1-5H2;1-2H3;1H3;1H3,(H,3,4);/q;;;;-1;;+1
InChIKeyGJOFYMIAEBEJPF-UHFFFAOYSA-N
MW1134.11 g/mol
LogP3.05
Rot. Bonds15

About CID 159396456

CID 159396456 (PubChem CID 159396456) has the molecular formula C56H79BN10NaO13 and a molecular weight of 1134.11 g/mol.

Molecular Properties

Compound NameCID 159396456
PubChem CID159396456
Molecular FormulaC56H79BN10NaO13
Molecular Weight1134.11 g/mol
Exact Mass1133.58
IUPAC Name—
SMILESC1CCNCC1.CC(=O)O.CC(=O)OOC(C)=O.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(C=O)c1)CC(=O)C2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCCC3)c1)CC(=O)C2.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C24H33N5O2.C19H22N4O3.C5H11N.C4H6O4.C2H3BO2.C2H4O2.Na/c1-2-3-12-31-24-26-22(25)21-14-20(30)17-29(23(21)27-24)16-19-9-7-8-18(13-19)15-28-10-5-4-6-11-28;1-2-3-7-26-19-21-17(20)16-9-15(25)11-23(18(16)22-19)10-13-5-4-6-14(8-13)12-24;1-2-4-6-5-3-1;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2(3)4;/h7-9,13H,2-6,10-12,14-17H2,1H3,(H2,25,26,27);4-6,8,12H,2-3,7,9-11H2,1H3,(H2,20,21,22);6H,1-5H2;1-2H3;1H3;1H3,(H,3,4);/q;;;;-1;;+1
InChIKeyGJOFYMIAEBEJPF-UHFFFAOYSA-N
XLogP3.05
TPSA311.22 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001134.11
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 159396456?
The IUPAC name of CID 159396456 (CID 159396456) is not available.
What is the SMILES notation for CID 159396456?
The canonical SMILES for CID 159396456 is C1CCNCC1.CC(=O)O.CC(=O)OOC(C)=O.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(C=O)c1)CC(=O)C2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCCC3)c1)CC(=O)C2.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 159396456?
The InChIKey is GJOFYMIAEBEJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O2.C19H22N4O3.C5H11N.C4H6O4.C2H3BO2.C2H4O2.Na/c1-2-3-12-31-24-26-22(25)21-14-20(30)17-29(23(21)27-24)16-19-9-7-8-18(13-19)15-28-10-5-4-6-11-28;1-2-3-7-26-19-21-17(20)16-9-15(25)11-23(18(16)22-19)10-13-5-4-6-14(8-13)12-24;1-2-4-6-5-3-1;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2(3)4;/h7-9,13H,2-6,10-12,14-17H2,1H3,(H2,25,26,27);4-6,8,12H,2-3,7,9-11H2,1H3,(H2,20,21,22);6H,1-5H2;1-2H3;1H3;1H3,(H,3,4);/q;;;;-1;;+1.
What are the key properties of CID 159396456?
CID 159396456 has a molecular weight of 1134.11 g/mol, XLogP of 3.05, 15 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159396456 is sourced from PubChem (CID 159396456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).