N-[6-(diaminomethylideneamino)pyridin-1-ium-3-yl]-3-hydroxynaphthalene-2-carboxamide

C17H16N5O2+ — CID 135678110

IUPACN-[6-(diaminomethylideneamino)pyridin-1-ium-3-yl]-3-hydroxynaphthalene-2-carboxamide
SMILESNC(N)=Nc1ccc(NC(=O)c2cc3ccccc3cc2O)c[nH+]1
InChIInChI=1S/C17H15N5O2/c18-17(19)22-15-6-5-12(9-20-15)21-16(24)13-7-10-3-1-2-4-11(10)8-14(13)23/h1-9,23H,(H,21,24)(H4,18,19,20,22)/p+1
InChIKeySZQFYAPCRCWOFA-UHFFFAOYSA-O
MW322.35 g/mol
LogP1.52
Rot. Bonds3

About N-[6-(diaminomethylideneamino)pyridin-1-ium-3-yl]-3-hydroxynaphthalene-2-carboxamide

N-[6-(diaminomethylideneamino)pyridin-1-ium-3-yl]-3-hydroxynaphthalene-2-carboxamide (PubChem CID 135678110) has the molecular formula C17H16N5O2+ and a molecular weight of 322.35 g/mol. Its IUPAC name is N-[6-(diaminomethylideneamino)pyridin-1-ium-3-yl]-3-hydroxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[6-(diaminomethylideneamino)pyridin-1-ium-3-yl]-3-hydroxynaphthalene-2-carboxamide
PubChem CID135678110
Molecular FormulaC17H16N5O2+
Molecular Weight322.35 g/mol
Exact Mass322.13
IUPAC NameN-[6-(diaminomethylideneamino)pyridin-1-ium-3-yl]-3-hydroxynaphthalene-2-carboxamide
SMILESNC(N)=Nc1ccc(NC(=O)c2cc3ccccc3cc2O)c[nH+]1
InChIInChI=1S/C17H15N5O2/c18-17(19)22-15-6-5-12(9-20-15)21-16(24)13-7-10-3-1-2-4-11(10)8-14(13)23/h1-9,23H,(H,21,24)(H4,18,19,20,22)/p+1
InChIKeySZQFYAPCRCWOFA-UHFFFAOYSA-O
XLogP1.52
TPSA127.87 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-(diaminomethylideneamino)pyridin-1-ium-3-yl]-3-hydroxynaphthalene-2-carboxamide?
The IUPAC name of N-[6-(diaminomethylideneamino)pyridin-1-ium-3-yl]-3-hydroxynaphthalene-2-carboxamide (CID 135678110) is N-[6-(diaminomethylideneamino)pyridin-1-ium-3-yl]-3-hydroxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[6-(diaminomethylideneamino)pyridin-1-ium-3-yl]-3-hydroxynaphthalene-2-carboxamide?
The canonical SMILES for N-[6-(diaminomethylideneamino)pyridin-1-ium-3-yl]-3-hydroxynaphthalene-2-carboxamide is NC(N)=Nc1ccc(NC(=O)c2cc3ccccc3cc2O)c[nH+]1.
What is the InChIKey of N-[6-(diaminomethylideneamino)pyridin-1-ium-3-yl]-3-hydroxynaphthalene-2-carboxamide?
The InChIKey is SZQFYAPCRCWOFA-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H15N5O2/c18-17(19)22-15-6-5-12(9-20-15)21-16(24)13-7-10-3-1-2-4-11(10)8-14(13)23/h1-9,23H,(H,21,24)(H4,18,19,20,22)/p+1.
What are the key properties of N-[6-(diaminomethylideneamino)pyridin-1-ium-3-yl]-3-hydroxynaphthalene-2-carboxamide?
N-[6-(diaminomethylideneamino)pyridin-1-ium-3-yl]-3-hydroxynaphthalene-2-carboxamide has a molecular weight of 322.35 g/mol, XLogP of 1.52, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(diaminomethylideneamino)pyridin-1-ium-3-yl]-3-hydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 135678110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).