[(1-pentyl-2,3-dihydroquinolin-4-ylidene)amino] dihydrogen phosphate;2-[(1-pentyl-2,3-dihydroquinolin-4-ylidene)amino]oxyacetic acid

C30H43N4O7P — CID 88521519

IUPAC[(1-pentyl-2,3-dihydroquinolin-4-ylidene)amino] dihydrogen phosphate;2-[(1-pentyl-2,3-dihydroquinolin-4-ylidene)amino]oxyacetic acid
SMILESCCCCCN1CCC(=NOCC(=O)O)c2ccccc21.CCCCCN1CCC(=NOP(=O)(O)O)c2ccccc21
InChIInChI=1S/C16H22N2O3.C14H21N2O4P/c1-2-3-6-10-18-11-9-14(17-21-12-16(19)20)13-7-4-5-8-15(13)18;1-2-3-6-10-16-11-9-13(15-20-21(17,18)19)12-7-4-5-8-14(12)16/h4-5,7-8H,2-3,6,9-12H2,1H3,(H,19,20);4-5,7-8H,2-3,6,9-11H2,1H3,(H2,17,18,19)
InChIKeyZJGHYQGWILBOBK-UHFFFAOYSA-N
MW602.67 g/mol
LogP5.79
Rot. Bonds13

About [(1-pentyl-2,3-dihydroquinolin-4-ylidene)amino] dihydrogen phosphate;2-[(1-pentyl-2,3-dihydroquinolin-4-ylidene)amino]oxyacetic acid

[(1-pentyl-2,3-dihydroquinolin-4-ylidene)amino] dihydrogen phosphate;2-[(1-pentyl-2,3-dihydroquinolin-4-ylidene)amino]oxyacetic acid (PubChem CID 88521519) has the molecular formula C30H43N4O7P and a molecular weight of 602.67 g/mol. Its IUPAC name is [(1-pentyl-2,3-dihydroquinolin-4-ylidene)amino] dihydrogen phosphate;2-[(1-pentyl-2,3-dihydroquinolin-4-ylidene)amino]oxyacetic acid.

Molecular Properties

Compound Name[(1-pentyl-2,3-dihydroquinolin-4-ylidene)amino] dihydrogen phosphate;2-[(1-pentyl-2,3-dihydroquinolin-4-ylidene)amino]oxyacetic acid
PubChem CID88521519
Molecular FormulaC30H43N4O7P
Molecular Weight602.67 g/mol
Exact Mass602.29
IUPAC Name[(1-pentyl-2,3-dihydroquinolin-4-ylidene)amino] dihydrogen phosphate;2-[(1-pentyl-2,3-dihydroquinolin-4-ylidene)amino]oxyacetic acid
SMILESCCCCCN1CCC(=NOCC(=O)O)c2ccccc21.CCCCCN1CCC(=NOP(=O)(O)O)c2ccccc21
InChIInChI=1S/C16H22N2O3.C14H21N2O4P/c1-2-3-6-10-18-11-9-14(17-21-12-16(19)20)13-7-4-5-8-15(13)18;1-2-3-6-10-16-11-9-13(15-20-21(17,18)19)12-7-4-5-8-14(12)16/h4-5,7-8H,2-3,6,9-12H2,1H3,(H,19,20);4-5,7-8H,2-3,6,9-11H2,1H3,(H2,17,18,19)
InChIKeyZJGHYQGWILBOBK-UHFFFAOYSA-N
XLogP5.79
TPSA144.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.67
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1-pentyl-2,3-dihydroquinolin-4-ylidene)amino] dihydrogen phosphate;2-[(1-pentyl-2,3-dihydroquinolin-4-ylidene)amino]oxyacetic acid?
The IUPAC name of [(1-pentyl-2,3-dihydroquinolin-4-ylidene)amino] dihydrogen phosphate;2-[(1-pentyl-2,3-dihydroquinolin-4-ylidene)amino]oxyacetic acid (CID 88521519) is [(1-pentyl-2,3-dihydroquinolin-4-ylidene)amino] dihydrogen phosphate;2-[(1-pentyl-2,3-dihydroquinolin-4-ylidene)amino]oxyacetic acid.
What is the SMILES notation for [(1-pentyl-2,3-dihydroquinolin-4-ylidene)amino] dihydrogen phosphate;2-[(1-pentyl-2,3-dihydroquinolin-4-ylidene)amino]oxyacetic acid?
The canonical SMILES for [(1-pentyl-2,3-dihydroquinolin-4-ylidene)amino] dihydrogen phosphate;2-[(1-pentyl-2,3-dihydroquinolin-4-ylidene)amino]oxyacetic acid is CCCCCN1CCC(=NOCC(=O)O)c2ccccc21.CCCCCN1CCC(=NOP(=O)(O)O)c2ccccc21.
What is the InChIKey of [(1-pentyl-2,3-dihydroquinolin-4-ylidene)amino] dihydrogen phosphate;2-[(1-pentyl-2,3-dihydroquinolin-4-ylidene)amino]oxyacetic acid?
The InChIKey is ZJGHYQGWILBOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3.C14H21N2O4P/c1-2-3-6-10-18-11-9-14(17-21-12-16(19)20)13-7-4-5-8-15(13)18;1-2-3-6-10-16-11-9-13(15-20-21(17,18)19)12-7-4-5-8-14(12)16/h4-5,7-8H,2-3,6,9-12H2,1H3,(H,19,20);4-5,7-8H,2-3,6,9-11H2,1H3,(H2,17,18,19).
What are the key properties of [(1-pentyl-2,3-dihydroquinolin-4-ylidene)amino] dihydrogen phosphate;2-[(1-pentyl-2,3-dihydroquinolin-4-ylidene)amino]oxyacetic acid?
[(1-pentyl-2,3-dihydroquinolin-4-ylidene)amino] dihydrogen phosphate;2-[(1-pentyl-2,3-dihydroquinolin-4-ylidene)amino]oxyacetic acid has a molecular weight of 602.67 g/mol, XLogP of 5.79, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-pentyl-2,3-dihydroquinolin-4-ylidene)amino] dihydrogen phosphate;2-[(1-pentyl-2,3-dihydroquinolin-4-ylidene)amino]oxyacetic acid is sourced from PubChem (CID 88521519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).