CID 177061767

C28H42BCl2N7O3 — CID 177061767

IUPAC—
SMILES[B]N1CCC(CN2CCN(CCOCC(=O)NCCCC(=O)NC3=NN(c4ccc(Cl)c(Cl)c4)CC3C)CC2)CC1
InChIInChI=1S/C28H42BCl2N7O3/c1-21-18-38(23-4-5-24(30)25(31)17-23)34-28(21)33-26(39)3-2-8-32-27(40)20-41-16-15-35-11-13-36(14-12-35)19-22-6-9-37(29)10-7-22/h4-5,17,21-22H,2-3,6-16,18-20H2,1H3,(H,32,40)(H,33,34,39)
InChIKeyFGWXJJZOGLKORK-UHFFFAOYSA-N
MW606.41 g/mol
LogP2.21
Rot. Bonds12

About CID 177061767

CID 177061767 (PubChem CID 177061767) has the molecular formula C28H42BCl2N7O3 and a molecular weight of 606.41 g/mol.

Molecular Properties

Compound NameCID 177061767
PubChem CID177061767
Molecular FormulaC28H42BCl2N7O3
Molecular Weight606.41 g/mol
Exact Mass605.28
IUPAC Name—
SMILES[B]N1CCC(CN2CCN(CCOCC(=O)NCCCC(=O)NC3=NN(c4ccc(Cl)c(Cl)c4)CC3C)CC2)CC1
InChIInChI=1S/C28H42BCl2N7O3/c1-21-18-38(23-4-5-24(30)25(31)17-23)34-28(21)33-26(39)3-2-8-32-27(40)20-41-16-15-35-11-13-36(14-12-35)19-22-6-9-37(29)10-7-22/h4-5,17,21-22H,2-3,6-16,18-20H2,1H3,(H,32,40)(H,33,34,39)
InChIKeyFGWXJJZOGLKORK-UHFFFAOYSA-N
XLogP2.21
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.41
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 177061767?
The IUPAC name of CID 177061767 (CID 177061767) is not available.
What is the SMILES notation for CID 177061767?
The canonical SMILES for CID 177061767 is [B]N1CCC(CN2CCN(CCOCC(=O)NCCCC(=O)NC3=NN(c4ccc(Cl)c(Cl)c4)CC3C)CC2)CC1.
What is the InChIKey of CID 177061767?
The InChIKey is FGWXJJZOGLKORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42BCl2N7O3/c1-21-18-38(23-4-5-24(30)25(31)17-23)34-28(21)33-26(39)3-2-8-32-27(40)20-41-16-15-35-11-13-36(14-12-35)19-22-6-9-37(29)10-7-22/h4-5,17,21-22H,2-3,6-16,18-20H2,1H3,(H,32,40)(H,33,34,39).
What are the key properties of CID 177061767?
CID 177061767 has a molecular weight of 606.41 g/mol, XLogP of 2.21, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177061767 is sourced from PubChem (CID 177061767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).