CID 59483118

C18H32N2O3PU- — CID 59483118

IUPAC—
SMILESCCCN(CCC)P(OCCC#N)O[C@H]1[C@H]2[CH-]O[C@@]1(CC)C[C@@H]2C.[U]
InChIInChI=1S/C18H32N2O3P.U/c1-5-10-20(11-6-2)24(22-12-8-9-19)23-17-16-14-21-18(17,7-3)13-15(16)4;/h14-17H,5-8,10-13H2,1-4H3;/q-1;/t15-,16-,17-,18-,24?;/m0./s1
InChIKeyVFEDKFZTRPNWDQ-VPHPKJQBSA-N
MW593.47 g/mol
LogP4.65
Rot. Bonds11

About CID 59483118

CID 59483118 (PubChem CID 59483118) has the molecular formula C18H32N2O3PU- and a molecular weight of 593.47 g/mol.

Molecular Properties

Compound NameCID 59483118
PubChem CID59483118
Molecular FormulaC18H32N2O3PU-
Molecular Weight593.47 g/mol
Exact Mass593.27
IUPAC Name—
SMILESCCCN(CCC)P(OCCC#N)O[C@H]1[C@H]2[CH-]O[C@@]1(CC)C[C@@H]2C.[U]
InChIInChI=1S/C18H32N2O3P.U/c1-5-10-20(11-6-2)24(22-12-8-9-19)23-17-16-14-21-18(17,7-3)13-15(16)4;/h14-17H,5-8,10-13H2,1-4H3;/q-1;/t15-,16-,17-,18-,24?;/m0./s1
InChIKeyVFEDKFZTRPNWDQ-VPHPKJQBSA-N
XLogP4.65
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.47
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59483118?
The IUPAC name of CID 59483118 (CID 59483118) is not available.
What is the SMILES notation for CID 59483118?
The canonical SMILES for CID 59483118 is CCCN(CCC)P(OCCC#N)O[C@H]1[C@H]2[CH-]O[C@@]1(CC)C[C@@H]2C.[U].
What is the InChIKey of CID 59483118?
The InChIKey is VFEDKFZTRPNWDQ-VPHPKJQBSA-N. The full InChI is InChI=1S/C18H32N2O3P.U/c1-5-10-20(11-6-2)24(22-12-8-9-19)23-17-16-14-21-18(17,7-3)13-15(16)4;/h14-17H,5-8,10-13H2,1-4H3;/q-1;/t15-,16-,17-,18-,24?;/m0./s1.
What are the key properties of CID 59483118?
CID 59483118 has a molecular weight of 593.47 g/mol, XLogP of 4.65, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59483118 is sourced from PubChem (CID 59483118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).