[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethyl]-[2-(4-hydroxy-3-methoxyphenyl)ethyl]azanium

C18H23N2O6+ — CID 163182364

IUPAC[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethyl]-[2-(4-hydroxy-3-methoxyphenyl)ethyl]azanium
SMILESCOc1cc(CC[NH2+]C/C=C2/C=C(C(=O)O)N[C@H](C(=O)O)C2)ccc1O
InChIInChI=1S/C18H22N2O6/c1-26-16-10-11(2-3-15(16)21)4-6-19-7-5-12-8-13(17(22)23)20-14(9-12)18(24)25/h2-3,5,8,10,14,19-21H,4,6-7,9H2,1H3,(H,22,23)(H,24,25)/p+1/b12-5-/t14-/m0/s1
InChIKeyUFDRSQKALSEUEH-VDFGQWLZSA-O
MW363.39 g/mol
LogP-0.15
Rot. Bonds8

About [(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethyl]-[2-(4-hydroxy-3-methoxyphenyl)ethyl]azanium

[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethyl]-[2-(4-hydroxy-3-methoxyphenyl)ethyl]azanium (PubChem CID 163182364) has the molecular formula C18H23N2O6+ and a molecular weight of 363.39 g/mol. Its IUPAC name is [(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethyl]-[2-(4-hydroxy-3-methoxyphenyl)ethyl]azanium.

Molecular Properties

Compound Name[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethyl]-[2-(4-hydroxy-3-methoxyphenyl)ethyl]azanium
PubChem CID163182364
Molecular FormulaC18H23N2O6+
Molecular Weight363.39 g/mol
Exact Mass363.16
IUPAC Name[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethyl]-[2-(4-hydroxy-3-methoxyphenyl)ethyl]azanium
SMILESCOc1cc(CC[NH2+]C/C=C2/C=C(C(=O)O)N[C@H](C(=O)O)C2)ccc1O
InChIInChI=1S/C18H22N2O6/c1-26-16-10-11(2-3-15(16)21)4-6-19-7-5-12-8-13(17(22)23)20-14(9-12)18(24)25/h2-3,5,8,10,14,19-21H,4,6-7,9H2,1H3,(H,22,23)(H,24,25)/p+1/b12-5-/t14-/m0/s1
InChIKeyUFDRSQKALSEUEH-VDFGQWLZSA-O
XLogP-0.15
TPSA132.70 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 5-0.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethyl]-[2-(4-hydroxy-3-methoxyphenyl)ethyl]azanium?
The IUPAC name of [(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethyl]-[2-(4-hydroxy-3-methoxyphenyl)ethyl]azanium (CID 163182364) is [(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethyl]-[2-(4-hydroxy-3-methoxyphenyl)ethyl]azanium.
What is the SMILES notation for [(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethyl]-[2-(4-hydroxy-3-methoxyphenyl)ethyl]azanium?
The canonical SMILES for [(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethyl]-[2-(4-hydroxy-3-methoxyphenyl)ethyl]azanium is COc1cc(CC[NH2+]C/C=C2/C=C(C(=O)O)N[C@H](C(=O)O)C2)ccc1O.
What is the InChIKey of [(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethyl]-[2-(4-hydroxy-3-methoxyphenyl)ethyl]azanium?
The InChIKey is UFDRSQKALSEUEH-VDFGQWLZSA-O. The full InChI is InChI=1S/C18H22N2O6/c1-26-16-10-11(2-3-15(16)21)4-6-19-7-5-12-8-13(17(22)23)20-14(9-12)18(24)25/h2-3,5,8,10,14,19-21H,4,6-7,9H2,1H3,(H,22,23)(H,24,25)/p+1/b12-5-/t14-/m0/s1.
What are the key properties of [(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethyl]-[2-(4-hydroxy-3-methoxyphenyl)ethyl]azanium?
[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethyl]-[2-(4-hydroxy-3-methoxyphenyl)ethyl]azanium has a molecular weight of 363.39 g/mol, XLogP of -0.15, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethyl]-[2-(4-hydroxy-3-methoxyphenyl)ethyl]azanium is sourced from PubChem (CID 163182364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).