CID 59628392

C16H30BN2O5P — CID 59628392

IUPAC—
SMILES[B][C@@H]1O[C@H](COP(OCC[N+]#[C-])N(C(C)C)C(C)C)C(OC)[C@@H]1OC
InChIInChI=1S/C16H30BN2O5P/c1-11(2)19(12(3)4)25(22-9-8-18-5)23-10-13-14(20-6)15(21-7)16(17)24-13/h11-16H,8-10H2,1-4,6-7H3/t13-,14?,15+,16-,25?/m1/s1
InChIKeySCAIVXBGHHHWJB-GKKWXCAXSA-N
MW372.21 g/mol
LogP2.21
Rot. Bonds11

About CID 59628392

CID 59628392 (PubChem CID 59628392) has the molecular formula C16H30BN2O5P and a molecular weight of 372.21 g/mol.

Molecular Properties

Compound NameCID 59628392
PubChem CID59628392
Molecular FormulaC16H30BN2O5P
Molecular Weight372.21 g/mol
Exact Mass372.20
IUPAC Name—
SMILES[B][C@@H]1O[C@H](COP(OCC[N+]#[C-])N(C(C)C)C(C)C)C(OC)[C@@H]1OC
InChIInChI=1S/C16H30BN2O5P/c1-11(2)19(12(3)4)25(22-9-8-18-5)23-10-13-14(20-6)15(21-7)16(17)24-13/h11-16H,8-10H2,1-4,6-7H3/t13-,14?,15+,16-,25?/m1/s1
InChIKeySCAIVXBGHHHWJB-GKKWXCAXSA-N
XLogP2.21
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.21
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 59628392?
The IUPAC name of CID 59628392 (CID 59628392) is not available.
What is the SMILES notation for CID 59628392?
The canonical SMILES for CID 59628392 is [B][C@@H]1O[C@H](COP(OCC[N+]#[C-])N(C(C)C)C(C)C)C(OC)[C@@H]1OC.
What is the InChIKey of CID 59628392?
The InChIKey is SCAIVXBGHHHWJB-GKKWXCAXSA-N. The full InChI is InChI=1S/C16H30BN2O5P/c1-11(2)19(12(3)4)25(22-9-8-18-5)23-10-13-14(20-6)15(21-7)16(17)24-13/h11-16H,8-10H2,1-4,6-7H3/t13-,14?,15+,16-,25?/m1/s1.
What are the key properties of CID 59628392?
CID 59628392 has a molecular weight of 372.21 g/mol, XLogP of 2.21, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59628392 is sourced from PubChem (CID 59628392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).