5-[3-[6-carboxy-5-(methylamino)-3-pyridinyl]propyl]-3-(methylamino)pyridine-2-carboxylic acid;bis(6-imidazol-1-ylpyridazine-3-carbaldehyde)

C33H32N12O6 — CID 162752172

IUPAC5-[3-[6-carboxy-5-(methylamino)-3-pyridinyl]propyl]-3-(methylamino)pyridine-2-carboxylic acid;bis(6-imidazol-1-ylpyridazine-3-carbaldehyde)
SMILESCNc1cc(CCCc2cnc(C(=O)O)c(NC)c2)cnc1C(=O)O.O=Cc1ccc(-n2ccnc2)nn1.O=Cc1ccc(-n2ccnc2)nn1
InChIInChI=1S/C17H20N4O4.2C8H6N4O/c1-18-12-6-10(8-20-14(12)16(22)23)4-3-5-11-7-13(19-2)15(17(24)25)21-9-11;2*13-5-7-1-2-8(11-10-7)12-4-3-9-6-12/h6-9,18-19H,3-5H2,1-2H3,(H,22,23)(H,24,25);2*1-6H
InChIKeyIWAWRNVRQKKCDA-UHFFFAOYSA-N
MW692.70 g/mol
LogP3.08
Rot. Bonds12

About 5-[3-[6-carboxy-5-(methylamino)-3-pyridinyl]propyl]-3-(methylamino)pyridine-2-carboxylic acid;bis(6-imidazol-1-ylpyridazine-3-carbaldehyde)

5-[3-[6-carboxy-5-(methylamino)-3-pyridinyl]propyl]-3-(methylamino)pyridine-2-carboxylic acid;bis(6-imidazol-1-ylpyridazine-3-carbaldehyde) (PubChem CID 162752172) has the molecular formula C33H32N12O6 and a molecular weight of 692.70 g/mol. Its IUPAC name is 5-[3-[6-carboxy-5-(methylamino)-3-pyridinyl]propyl]-3-(methylamino)pyridine-2-carboxylic acid;bis(6-imidazol-1-ylpyridazine-3-carbaldehyde).

Molecular Properties

Compound Name5-[3-[6-carboxy-5-(methylamino)-3-pyridinyl]propyl]-3-(methylamino)pyridine-2-carboxylic acid;bis(6-imidazol-1-ylpyridazine-3-carbaldehyde)
PubChem CID162752172
Molecular FormulaC33H32N12O6
Molecular Weight692.70 g/mol
Exact Mass692.26
IUPAC Name5-[3-[6-carboxy-5-(methylamino)-3-pyridinyl]propyl]-3-(methylamino)pyridine-2-carboxylic acid;bis(6-imidazol-1-ylpyridazine-3-carbaldehyde)
SMILESCNc1cc(CCCc2cnc(C(=O)O)c(NC)c2)cnc1C(=O)O.O=Cc1ccc(-n2ccnc2)nn1.O=Cc1ccc(-n2ccnc2)nn1
InChIInChI=1S/C17H20N4O4.2C8H6N4O/c1-18-12-6-10(8-20-14(12)16(22)23)4-3-5-11-7-13(19-2)15(17(24)25)21-9-11;2*13-5-7-1-2-8(11-10-7)12-4-3-9-6-12/h6-9,18-19H,3-5H2,1-2H3,(H,22,23)(H,24,25);2*1-6H
InChIKeyIWAWRNVRQKKCDA-UHFFFAOYSA-N
XLogP3.08
TPSA245.78 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.70
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[6-carboxy-5-(methylamino)-3-pyridinyl]propyl]-3-(methylamino)pyridine-2-carboxylic acid;bis(6-imidazol-1-ylpyridazine-3-carbaldehyde)?
The IUPAC name of 5-[3-[6-carboxy-5-(methylamino)-3-pyridinyl]propyl]-3-(methylamino)pyridine-2-carboxylic acid;bis(6-imidazol-1-ylpyridazine-3-carbaldehyde) (CID 162752172) is 5-[3-[6-carboxy-5-(methylamino)-3-pyridinyl]propyl]-3-(methylamino)pyridine-2-carboxylic acid;bis(6-imidazol-1-ylpyridazine-3-carbaldehyde).
What is the SMILES notation for 5-[3-[6-carboxy-5-(methylamino)-3-pyridinyl]propyl]-3-(methylamino)pyridine-2-carboxylic acid;bis(6-imidazol-1-ylpyridazine-3-carbaldehyde)?
The canonical SMILES for 5-[3-[6-carboxy-5-(methylamino)-3-pyridinyl]propyl]-3-(methylamino)pyridine-2-carboxylic acid;bis(6-imidazol-1-ylpyridazine-3-carbaldehyde) is CNc1cc(CCCc2cnc(C(=O)O)c(NC)c2)cnc1C(=O)O.O=Cc1ccc(-n2ccnc2)nn1.O=Cc1ccc(-n2ccnc2)nn1.
What is the InChIKey of 5-[3-[6-carboxy-5-(methylamino)-3-pyridinyl]propyl]-3-(methylamino)pyridine-2-carboxylic acid;bis(6-imidazol-1-ylpyridazine-3-carbaldehyde)?
The InChIKey is IWAWRNVRQKKCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4.2C8H6N4O/c1-18-12-6-10(8-20-14(12)16(22)23)4-3-5-11-7-13(19-2)15(17(24)25)21-9-11;2*13-5-7-1-2-8(11-10-7)12-4-3-9-6-12/h6-9,18-19H,3-5H2,1-2H3,(H,22,23)(H,24,25);2*1-6H.
What are the key properties of 5-[3-[6-carboxy-5-(methylamino)-3-pyridinyl]propyl]-3-(methylamino)pyridine-2-carboxylic acid;bis(6-imidazol-1-ylpyridazine-3-carbaldehyde)?
5-[3-[6-carboxy-5-(methylamino)-3-pyridinyl]propyl]-3-(methylamino)pyridine-2-carboxylic acid;bis(6-imidazol-1-ylpyridazine-3-carbaldehyde) has a molecular weight of 692.70 g/mol, XLogP of 3.08, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[6-carboxy-5-(methylamino)-3-pyridinyl]propyl]-3-(methylamino)pyridine-2-carboxylic acid;bis(6-imidazol-1-ylpyridazine-3-carbaldehyde) is sourced from PubChem (CID 162752172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).