CID 123492279

C19H37BN2O6P2 — CID 123492279

IUPAC—
SMILES[B]C1OC(CCP(=O)(OCC)OCC)CC1OP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C19H37BN2O6P2/c1-7-25-30(23,26-8-2)13-10-17-14-18(19(20)27-17)28-29(24-12-9-11-21)22(15(3)4)16(5)6/h15-19H,7-10,12-14H2,1-6H3
InChIKeyUPAZUMSKYWZWCJ-UHFFFAOYSA-N
MW462.27 g/mol
LogP4.59
Rot. Bonds15

About CID 123492279

CID 123492279 (PubChem CID 123492279) has the molecular formula C19H37BN2O6P2 and a molecular weight of 462.27 g/mol.

Molecular Properties

Compound NameCID 123492279
PubChem CID123492279
Molecular FormulaC19H37BN2O6P2
Molecular Weight462.27 g/mol
Exact Mass462.22
IUPAC Name—
SMILES[B]C1OC(CCP(=O)(OCC)OCC)CC1OP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C19H37BN2O6P2/c1-7-25-30(23,26-8-2)13-10-17-14-18(19(20)27-17)28-29(24-12-9-11-21)22(15(3)4)16(5)6/h15-19H,7-10,12-14H2,1-6H3
InChIKeyUPAZUMSKYWZWCJ-UHFFFAOYSA-N
XLogP4.59
TPSA90.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.27
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 123492279?
The IUPAC name of CID 123492279 (CID 123492279) is not available.
What is the SMILES notation for CID 123492279?
The canonical SMILES for CID 123492279 is [B]C1OC(CCP(=O)(OCC)OCC)CC1OP(OCCC#N)N(C(C)C)C(C)C.
What is the InChIKey of CID 123492279?
The InChIKey is UPAZUMSKYWZWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37BN2O6P2/c1-7-25-30(23,26-8-2)13-10-17-14-18(19(20)27-17)28-29(24-12-9-11-21)22(15(3)4)16(5)6/h15-19H,7-10,12-14H2,1-6H3.
What are the key properties of CID 123492279?
CID 123492279 has a molecular weight of 462.27 g/mol, XLogP of 4.59, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123492279 is sourced from PubChem (CID 123492279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).