CID 158099431

C37H44BN8O4+ — CID 158099431

IUPAC—
SMILES[B][N+]1(C2COC2)CCN(c2ccc(Nc3cc(-c4ccnc(N5CCn6c(cc7c6CC(C)(C)C7)C5=O)c4CO)cn(C)c3=O)nc2)[C@@H](C)C1
InChIInChI=1S/C37H44BN8O4/c1-23-19-46(38,27-21-50-22-27)12-11-43(23)26-5-6-33(40-17-26)41-30-13-25(18-42(4)35(30)48)28-7-8-39-34(29(28)20-47)45-10-9-44-31(36(45)49)14-24-15-37(2,3)16-32(24)44/h5-8,13-14,17-18,23,27,47H,9-12,15-16,19-22H2,1-4H3,(H,40,41)/q+1/t23-,46?/m0/s1
InChIKeyVYQXTLNGUZFDEU-MUOAPGEVSA-N
MW675.62 g/mol
LogP3.17
Rot. Bonds7

About CID 158099431

CID 158099431 (PubChem CID 158099431) has the molecular formula C37H44BN8O4+ and a molecular weight of 675.62 g/mol.

Molecular Properties

Compound NameCID 158099431
PubChem CID158099431
Molecular FormulaC37H44BN8O4+
Molecular Weight675.62 g/mol
Exact Mass675.36
IUPAC Name—
SMILES[B][N+]1(C2COC2)CCN(c2ccc(Nc3cc(-c4ccnc(N5CCn6c(cc7c6CC(C)(C)C7)C5=O)c4CO)cn(C)c3=O)nc2)[C@@H](C)C1
InChIInChI=1S/C37H44BN8O4/c1-23-19-46(38,27-21-50-22-27)12-11-43(23)26-5-6-33(40-17-26)41-30-13-25(18-42(4)35(30)48)28-7-8-39-34(29(28)20-47)45-10-9-44-31(36(45)49)14-24-15-37(2,3)16-32(24)44/h5-8,13-14,17-18,23,27,47H,9-12,15-16,19-22H2,1-4H3,(H,40,41)/q+1/t23-,46?/m0/s1
InChIKeyVYQXTLNGUZFDEU-MUOAPGEVSA-N
XLogP3.17
TPSA117.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.62
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 158099431?
The IUPAC name of CID 158099431 (CID 158099431) is not available.
What is the SMILES notation for CID 158099431?
The canonical SMILES for CID 158099431 is [B][N+]1(C2COC2)CCN(c2ccc(Nc3cc(-c4ccnc(N5CCn6c(cc7c6CC(C)(C)C7)C5=O)c4CO)cn(C)c3=O)nc2)[C@@H](C)C1.
What is the InChIKey of CID 158099431?
The InChIKey is VYQXTLNGUZFDEU-MUOAPGEVSA-N. The full InChI is InChI=1S/C37H44BN8O4/c1-23-19-46(38,27-21-50-22-27)12-11-43(23)26-5-6-33(40-17-26)41-30-13-25(18-42(4)35(30)48)28-7-8-39-34(29(28)20-47)45-10-9-44-31(36(45)49)14-24-15-37(2,3)16-32(24)44/h5-8,13-14,17-18,23,27,47H,9-12,15-16,19-22H2,1-4H3,(H,40,41)/q+1/t23-,46?/m0/s1.
What are the key properties of CID 158099431?
CID 158099431 has a molecular weight of 675.62 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158099431 is sourced from PubChem (CID 158099431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).