CID 164967223

C18H34BNO7P2 — CID 164967223

IUPAC—
SMILES[B][C@@H]1O[C@@]2(/C=C/P(=O)(OC)OC)CO[C@@H]1[C@@H]2OP(OCCC)N(C(C)C)C(C)C
InChIInChI=1S/C18H34BNO7P2/c1-8-10-25-28(20(13(2)3)14(4)5)27-16-15-17(19)26-18(16,12-24-15)9-11-29(21,22-6)23-7/h9,11,13-17H,8,10,12H2,1-7H3/b11-9+/t15-,16+,17-,18+,28?/m1/s1
InChIKeyBFDSHTVJFOLCGB-DPSPOJCDSA-N
MW449.23 g/mol
LogP3.81
Rot. Bonds12

About CID 164967223

CID 164967223 (PubChem CID 164967223) has the molecular formula C18H34BNO7P2 and a molecular weight of 449.23 g/mol.

Molecular Properties

Compound NameCID 164967223
PubChem CID164967223
Molecular FormulaC18H34BNO7P2
Molecular Weight449.23 g/mol
Exact Mass449.19
IUPAC Name—
SMILES[B][C@@H]1O[C@@]2(/C=C/P(=O)(OC)OC)CO[C@@H]1[C@@H]2OP(OCCC)N(C(C)C)C(C)C
InChIInChI=1S/C18H34BNO7P2/c1-8-10-25-28(20(13(2)3)14(4)5)27-16-15-17(19)26-18(16,12-24-15)9-11-29(21,22-6)23-7/h9,11,13-17H,8,10,12H2,1-7H3/b11-9+/t15-,16+,17-,18+,28?/m1/s1
InChIKeyBFDSHTVJFOLCGB-DPSPOJCDSA-N
XLogP3.81
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.23
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 164967223?
The IUPAC name of CID 164967223 (CID 164967223) is not available.
What is the SMILES notation for CID 164967223?
The canonical SMILES for CID 164967223 is [B][C@@H]1O[C@@]2(/C=C/P(=O)(OC)OC)CO[C@@H]1[C@@H]2OP(OCCC)N(C(C)C)C(C)C.
What is the InChIKey of CID 164967223?
The InChIKey is BFDSHTVJFOLCGB-DPSPOJCDSA-N. The full InChI is InChI=1S/C18H34BNO7P2/c1-8-10-25-28(20(13(2)3)14(4)5)27-16-15-17(19)26-18(16,12-24-15)9-11-29(21,22-6)23-7/h9,11,13-17H,8,10,12H2,1-7H3/b11-9+/t15-,16+,17-,18+,28?/m1/s1.
What are the key properties of CID 164967223?
CID 164967223 has a molecular weight of 449.23 g/mol, XLogP of 3.81, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164967223 is sourced from PubChem (CID 164967223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).