CID 87153265

C18H35BN4O5 — CID 87153265

IUPAC—
SMILES[B][C@@H]1O[C@H](COC)C(OC)[C@@H]1OCC(=O)NCCNCCN1CCN(C)CC1
InChIInChI=1S/C18H35BN4O5/c1-22-8-10-23(11-9-22)7-6-20-4-5-21-15(24)13-27-17-16(26-3)14(12-25-2)28-18(17)19/h14,16-18,20H,4-13H2,1-3H3,(H,21,24)/t14-,16?,17+,18-/m1/s1
InChIKeyZAQFIHUROQLKOR-HMONXNITSA-N
MW398.31 g/mol
LogP-2.12
Rot. Bonds12

About CID 87153265

CID 87153265 (PubChem CID 87153265) has the molecular formula C18H35BN4O5 and a molecular weight of 398.31 g/mol.

Molecular Properties

Compound NameCID 87153265
PubChem CID87153265
Molecular FormulaC18H35BN4O5
Molecular Weight398.31 g/mol
Exact Mass398.27
IUPAC Name—
SMILES[B][C@@H]1O[C@H](COC)C(OC)[C@@H]1OCC(=O)NCCNCCN1CCN(C)CC1
InChIInChI=1S/C18H35BN4O5/c1-22-8-10-23(11-9-22)7-6-20-4-5-21-15(24)13-27-17-16(26-3)14(12-25-2)28-18(17)19/h14,16-18,20H,4-13H2,1-3H3,(H,21,24)/t14-,16?,17+,18-/m1/s1
InChIKeyZAQFIHUROQLKOR-HMONXNITSA-N
XLogP-2.12
TPSA84.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.31
LogP ≤ 5-2.12
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 87153265?
The IUPAC name of CID 87153265 (CID 87153265) is not available.
What is the SMILES notation for CID 87153265?
The canonical SMILES for CID 87153265 is [B][C@@H]1O[C@H](COC)C(OC)[C@@H]1OCC(=O)NCCNCCN1CCN(C)CC1.
What is the InChIKey of CID 87153265?
The InChIKey is ZAQFIHUROQLKOR-HMONXNITSA-N. The full InChI is InChI=1S/C18H35BN4O5/c1-22-8-10-23(11-9-22)7-6-20-4-5-21-15(24)13-27-17-16(26-3)14(12-25-2)28-18(17)19/h14,16-18,20H,4-13H2,1-3H3,(H,21,24)/t14-,16?,17+,18-/m1/s1.
What are the key properties of CID 87153265?
CID 87153265 has a molecular weight of 398.31 g/mol, XLogP of -2.12, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87153265 is sourced from PubChem (CID 87153265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).