CID 165399167

C32H62BN3O7 — CID 165399167

IUPAC—
SMILESCCCCNC(=O)CCC(C)(C)OCC(C)(C)OCCNC(=O)C(C)(C)CC(C)(C)NC(=O)C(C)CC(C)(C)C(=O)O.[BH]
InChIInChI=1S/C32H61N3O7.BH/c1-13-14-17-33-24(36)15-16-31(9,10)42-22-32(11,12)41-19-18-34-26(38)29(5,6)21-30(7,8)35-25(37)23(2)20-28(3,4)27(39)40;/h23H,13-22H2,1-12H3,(H,33,36)(H,34,38)(H,35,37)(H,39,40);1H
InChIKeyBLPPHHBDIILGSK-UHFFFAOYSA-N
MW611.67 g/mol
LogP4.19
Rot. Bonds21

About CID 165399167

CID 165399167 (PubChem CID 165399167) has the molecular formula C32H62BN3O7 and a molecular weight of 611.67 g/mol.

Molecular Properties

Compound NameCID 165399167
PubChem CID165399167
Molecular FormulaC32H62BN3O7
Molecular Weight611.67 g/mol
Exact Mass611.47
IUPAC Name—
SMILESCCCCNC(=O)CCC(C)(C)OCC(C)(C)OCCNC(=O)C(C)(C)CC(C)(C)NC(=O)C(C)CC(C)(C)C(=O)O.[BH]
InChIInChI=1S/C32H61N3O7.BH/c1-13-14-17-33-24(36)15-16-31(9,10)42-22-32(11,12)41-19-18-34-26(38)29(5,6)21-30(7,8)35-25(37)23(2)20-28(3,4)27(39)40;/h23H,13-22H2,1-12H3,(H,33,36)(H,34,38)(H,35,37)(H,39,40);1H
InChIKeyBLPPHHBDIILGSK-UHFFFAOYSA-N
XLogP4.19
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.67
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 165399167?
The IUPAC name of CID 165399167 (CID 165399167) is not available.
What is the SMILES notation for CID 165399167?
The canonical SMILES for CID 165399167 is CCCCNC(=O)CCC(C)(C)OCC(C)(C)OCCNC(=O)C(C)(C)CC(C)(C)NC(=O)C(C)CC(C)(C)C(=O)O.[BH].
What is the InChIKey of CID 165399167?
The InChIKey is BLPPHHBDIILGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H61N3O7.BH/c1-13-14-17-33-24(36)15-16-31(9,10)42-22-32(11,12)41-19-18-34-26(38)29(5,6)21-30(7,8)35-25(37)23(2)20-28(3,4)27(39)40;/h23H,13-22H2,1-12H3,(H,33,36)(H,34,38)(H,35,37)(H,39,40);1H.
What are the key properties of CID 165399167?
CID 165399167 has a molecular weight of 611.67 g/mol, XLogP of 4.19, 21 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165399167 is sourced from PubChem (CID 165399167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).