N-pyridin-1-ium-4-ylnaphthalene-2-carboxamide;N-pyridin-4-ylnaphthalene-2-carboxamide;isothiocyanate

C33H25N5O2S — CID 139084765

IUPACN-pyridin-1-ium-4-ylnaphthalene-2-carboxamide;N-pyridin-4-ylnaphthalene-2-carboxamide;isothiocyanate
SMILESO=C(Nc1cc[nH+]cc1)c1ccc2ccccc2c1.O=C(Nc1ccncc1)c1ccc2ccccc2c1.[N-]=C=S
InChIInChI=1S/2C16H12N2O.CNS/c2*19-16(18-15-7-9-17-10-8-15)14-6-5-12-3-1-2-4-13(12)11-14;2-1-3/h2*1-11H,(H,17,18,19);/q;;-1/p+1
InChIKeyVMZQWYCAUXXITM-UHFFFAOYSA-O
MW555.66 g/mol
LogP7.05
Rot. Bonds4

About N-pyridin-1-ium-4-ylnaphthalene-2-carboxamide;N-pyridin-4-ylnaphthalene-2-carboxamide;isothiocyanate

N-pyridin-1-ium-4-ylnaphthalene-2-carboxamide;N-pyridin-4-ylnaphthalene-2-carboxamide;isothiocyanate (PubChem CID 139084765) has the molecular formula C33H25N5O2S and a molecular weight of 555.66 g/mol. Its IUPAC name is N-pyridin-1-ium-4-ylnaphthalene-2-carboxamide;N-pyridin-4-ylnaphthalene-2-carboxamide;isothiocyanate.

Molecular Properties

Compound NameN-pyridin-1-ium-4-ylnaphthalene-2-carboxamide;N-pyridin-4-ylnaphthalene-2-carboxamide;isothiocyanate
PubChem CID139084765
Molecular FormulaC33H25N5O2S
Molecular Weight555.66 g/mol
Exact Mass555.17
IUPAC NameN-pyridin-1-ium-4-ylnaphthalene-2-carboxamide;N-pyridin-4-ylnaphthalene-2-carboxamide;isothiocyanate
SMILESO=C(Nc1cc[nH+]cc1)c1ccc2ccccc2c1.O=C(Nc1ccncc1)c1ccc2ccccc2c1.[N-]=C=S
InChIInChI=1S/2C16H12N2O.CNS/c2*19-16(18-15-7-9-17-10-8-15)14-6-5-12-3-1-2-4-13(12)11-14;2-1-3/h2*1-11H,(H,17,18,19);/q;;-1/p+1
InChIKeyVMZQWYCAUXXITM-UHFFFAOYSA-O
XLogP7.05
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.66
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-pyridin-1-ium-4-ylnaphthalene-2-carboxamide;N-pyridin-4-ylnaphthalene-2-carboxamide;isothiocyanate?
The IUPAC name of N-pyridin-1-ium-4-ylnaphthalene-2-carboxamide;N-pyridin-4-ylnaphthalene-2-carboxamide;isothiocyanate (CID 139084765) is N-pyridin-1-ium-4-ylnaphthalene-2-carboxamide;N-pyridin-4-ylnaphthalene-2-carboxamide;isothiocyanate.
What is the SMILES notation for N-pyridin-1-ium-4-ylnaphthalene-2-carboxamide;N-pyridin-4-ylnaphthalene-2-carboxamide;isothiocyanate?
The canonical SMILES for N-pyridin-1-ium-4-ylnaphthalene-2-carboxamide;N-pyridin-4-ylnaphthalene-2-carboxamide;isothiocyanate is O=C(Nc1cc[nH+]cc1)c1ccc2ccccc2c1.O=C(Nc1ccncc1)c1ccc2ccccc2c1.[N-]=C=S.
What is the InChIKey of N-pyridin-1-ium-4-ylnaphthalene-2-carboxamide;N-pyridin-4-ylnaphthalene-2-carboxamide;isothiocyanate?
The InChIKey is VMZQWYCAUXXITM-UHFFFAOYSA-O. The full InChI is InChI=1S/2C16H12N2O.CNS/c2*19-16(18-15-7-9-17-10-8-15)14-6-5-12-3-1-2-4-13(12)11-14;2-1-3/h2*1-11H,(H,17,18,19);/q;;-1/p+1.
What are the key properties of N-pyridin-1-ium-4-ylnaphthalene-2-carboxamide;N-pyridin-4-ylnaphthalene-2-carboxamide;isothiocyanate?
N-pyridin-1-ium-4-ylnaphthalene-2-carboxamide;N-pyridin-4-ylnaphthalene-2-carboxamide;isothiocyanate has a molecular weight of 555.66 g/mol, XLogP of 7.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridin-1-ium-4-ylnaphthalene-2-carboxamide;N-pyridin-4-ylnaphthalene-2-carboxamide;isothiocyanate is sourced from PubChem (CID 139084765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).