CID 161445098

C20H40BNO5P2 — CID 161445098

IUPAC—
SMILES[B][C@@H]1O[C@@](/C=C/P(C)(C)=O)(CC)CC(OP(OCCC)N(C(C)C)C(C)C)[C@H]1O
InChIInChI=1S/C20H40BNO5P2/c1-9-12-25-28(22(15(3)4)16(5)6)27-17-14-20(10-2,11-13-29(7,8)24)26-19(21)18(17)23/h11,13,15-19,23H,9-10,12,14H2,1-8H3/b13-11+/t17?,18-,19-,20-,28?/m1/s1
InChIKeyVLOXDZVNLRQHHT-DJDMDDPNSA-N
MW447.30 g/mol
LogP4.70
Rot. Bonds11

About CID 161445098

CID 161445098 (PubChem CID 161445098) has the molecular formula C20H40BNO5P2 and a molecular weight of 447.30 g/mol.

Molecular Properties

Compound NameCID 161445098
PubChem CID161445098
Molecular FormulaC20H40BNO5P2
Molecular Weight447.30 g/mol
Exact Mass447.25
IUPAC Name—
SMILES[B][C@@H]1O[C@@](/C=C/P(C)(C)=O)(CC)CC(OP(OCCC)N(C(C)C)C(C)C)[C@H]1O
InChIInChI=1S/C20H40BNO5P2/c1-9-12-25-28(22(15(3)4)16(5)6)27-17-14-20(10-2,11-13-29(7,8)24)26-19(21)18(17)23/h11,13,15-19,23H,9-10,12,14H2,1-8H3/b13-11+/t17?,18-,19-,20-,28?/m1/s1
InChIKeyVLOXDZVNLRQHHT-DJDMDDPNSA-N
XLogP4.70
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.30
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 161445098?
The IUPAC name of CID 161445098 (CID 161445098) is not available.
What is the SMILES notation for CID 161445098?
The canonical SMILES for CID 161445098 is [B][C@@H]1O[C@@](/C=C/P(C)(C)=O)(CC)CC(OP(OCCC)N(C(C)C)C(C)C)[C@H]1O.
What is the InChIKey of CID 161445098?
The InChIKey is VLOXDZVNLRQHHT-DJDMDDPNSA-N. The full InChI is InChI=1S/C20H40BNO5P2/c1-9-12-25-28(22(15(3)4)16(5)6)27-17-14-20(10-2,11-13-29(7,8)24)26-19(21)18(17)23/h11,13,15-19,23H,9-10,12,14H2,1-8H3/b13-11+/t17?,18-,19-,20-,28?/m1/s1.
What are the key properties of CID 161445098?
CID 161445098 has a molecular weight of 447.30 g/mol, XLogP of 4.70, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161445098 is sourced from PubChem (CID 161445098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).