CID 157174066

C60H86BN12NaO15S4 — CID 157174066

IUPAC—
SMILESCC(=O)O.CC(=O)O[B-]OC(C)=O.CC(C)=O.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(C)C)CC4)c(C)sc23)cc1CS(C)(=O)=O.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCNCC4)c(C)sc23)cc1CS(C)(=O)=O.[Na+]
InChIInChI=1S/C27H38N6O4S2.C24H32N6O4S2.C4H6BO4.C3H6O.C2H4O2.Na/c1-18(2)32-8-6-31(7-9-32)16-22-19(3)38-25-23(29-27(30-24(22)25)33-10-12-37-13-11-33)20-14-21(17-39(5,34)35)26(36-4)28-15-20;1-16-19(14-29-6-4-25-5-7-29)21-22(35-16)20(27-24(28-21)30-8-10-34-11-9-30)17-12-18(15-36(3,31)32)23(33-2)26-13-17;1-3(6)8-5-9-4(2)7;1-3(2)4;1-2(3)4;/h14-15,18H,6-13,16-17H2,1-5H3;12-13,25H,4-11,14-15H2,1-3H3;1-2H3;1-2H3;1H3,(H,3,4);/q;;-1;;;+1
InChIKeyOVJITSKBQDIGSP-UHFFFAOYSA-N
MW1377.49 g/mol
LogP2.17
Rot. Bonds17

About CID 157174066

CID 157174066 (PubChem CID 157174066) has the molecular formula C60H86BN12NaO15S4 and a molecular weight of 1377.49 g/mol.

Molecular Properties

Compound NameCID 157174066
PubChem CID157174066
Molecular FormulaC60H86BN12NaO15S4
Molecular Weight1377.49 g/mol
Exact Mass1376.52
IUPAC Name—
SMILESCC(=O)O.CC(=O)O[B-]OC(C)=O.CC(C)=O.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(C)C)CC4)c(C)sc23)cc1CS(C)(=O)=O.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCNCC4)c(C)sc23)cc1CS(C)(=O)=O.[Na+]
InChIInChI=1S/C27H38N6O4S2.C24H32N6O4S2.C4H6BO4.C3H6O.C2H4O2.Na/c1-18(2)32-8-6-31(7-9-32)16-22-19(3)38-25-23(29-27(30-24(22)25)33-10-12-37-13-11-33)20-14-21(17-39(5,34)35)26(36-4)28-15-20;1-16-19(14-29-6-4-25-5-7-29)21-22(35-16)20(27-24(28-21)30-8-10-34-11-9-30)17-12-18(15-36(3,31)32)23(33-2)26-13-17;1-3(6)8-5-9-4(2)7;1-3(2)4;1-2(3)4;/h14-15,18H,6-13,16-17H2,1-5H3;12-13,25H,4-11,14-15H2,1-3H3;1-2H3;1-2H3;1H3,(H,3,4);/q;;-1;;;+1
InChIKeyOVJITSKBQDIGSP-UHFFFAOYSA-N
XLogP2.17
TPSA317.74 Ų
H-Bond Donors2
H-Bond Acceptors28
Rotatable Bonds17
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001377.49
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157174066?
The IUPAC name of CID 157174066 (CID 157174066) is not available.
What is the SMILES notation for CID 157174066?
The canonical SMILES for CID 157174066 is CC(=O)O.CC(=O)O[B-]OC(C)=O.CC(C)=O.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(C)C)CC4)c(C)sc23)cc1CS(C)(=O)=O.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCNCC4)c(C)sc23)cc1CS(C)(=O)=O.[Na+].
What is the InChIKey of CID 157174066?
The InChIKey is OVJITSKBQDIGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O4S2.C24H32N6O4S2.C4H6BO4.C3H6O.C2H4O2.Na/c1-18(2)32-8-6-31(7-9-32)16-22-19(3)38-25-23(29-27(30-24(22)25)33-10-12-37-13-11-33)20-14-21(17-39(5,34)35)26(36-4)28-15-20;1-16-19(14-29-6-4-25-5-7-29)21-22(35-16)20(27-24(28-21)30-8-10-34-11-9-30)17-12-18(15-36(3,31)32)23(33-2)26-13-17;1-3(6)8-5-9-4(2)7;1-3(2)4;1-2(3)4;/h14-15,18H,6-13,16-17H2,1-5H3;12-13,25H,4-11,14-15H2,1-3H3;1-2H3;1-2H3;1H3,(H,3,4);/q;;-1;;;+1.
What are the key properties of CID 157174066?
CID 157174066 has a molecular weight of 1377.49 g/mol, XLogP of 2.17, 17 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157174066 is sourced from PubChem (CID 157174066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).