CID 58262345

C13H22N3O7P — CID 58262345

IUPAC—
SMILES[CH]CC(N(CCN([CH])[CH])CCN(CC(=O)O)CC(=O)O)P(=O)(O)O
InChIInChI=1S/C13H22N3O7P/c1-4-11(24(21,22)23)16(7-5-14(2)3)8-6-15(9-12(17)18)10-13(19)20/h1-3,11H,4-10H2,(H,17,18)(H,19,20)(H2,21,22,23)
InChIKeyIXDKHZIHRCIVGH-UHFFFAOYSA-N
MW363.31 g/mol
LogP-1.00
Rot. Bonds13

About CID 58262345

CID 58262345 (PubChem CID 58262345) has the molecular formula C13H22N3O7P and a molecular weight of 363.31 g/mol.

Molecular Properties

Compound NameCID 58262345
PubChem CID58262345
Molecular FormulaC13H22N3O7P
Molecular Weight363.31 g/mol
Exact Mass363.12
IUPAC Name—
SMILES[CH]CC(N(CCN([CH])[CH])CCN(CC(=O)O)CC(=O)O)P(=O)(O)O
InChIInChI=1S/C13H22N3O7P/c1-4-11(24(21,22)23)16(7-5-14(2)3)8-6-15(9-12(17)18)10-13(19)20/h1-3,11H,4-10H2,(H,17,18)(H,19,20)(H2,21,22,23)
InChIKeyIXDKHZIHRCIVGH-UHFFFAOYSA-N
XLogP-1.00
TPSA141.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.31
LogP ≤ 5-1.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 58262384
CID 58262384
CID 131881711
CID 131881711
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Frequently Asked Questions

What is the IUPAC name of CID 58262345?
The IUPAC name of CID 58262345 (CID 58262345) is not available.
What is the SMILES notation for CID 58262345?
The canonical SMILES for CID 58262345 is [CH]CC(N(CCN([CH])[CH])CCN(CC(=O)O)CC(=O)O)P(=O)(O)O.
What is the InChIKey of CID 58262345?
The InChIKey is IXDKHZIHRCIVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N3O7P/c1-4-11(24(21,22)23)16(7-5-14(2)3)8-6-15(9-12(17)18)10-13(19)20/h1-3,11H,4-10H2,(H,17,18)(H,19,20)(H2,21,22,23).
What are the key properties of CID 58262345?
CID 58262345 has a molecular weight of 363.31 g/mol, XLogP of -1.00, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58262345 is sourced from PubChem (CID 58262345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).