dihydroxy(oxo)azanium;2-[[1-[2-[[1-[2-(pyridine-3-carbonylamino)ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl nitrate;nitrate

C24H29N9O12+2 — CID 175674745

About dihydroxy(oxo)azanium;2-[[1-[2-[[1-[2-(pyridine-3-carbonylamino)ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl nitrate;nitrate

dihydroxy(oxo)azanium;2-[[1-[2-[[1-[2-(pyridine-3-carbonylamino)ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl nitrate;nitrate (PubChem CID 175674745) has the molecular formula C24H29N9O12+2 and a molecular weight of 635.55 g/mol. Its IUPAC name is dihydroxy(oxo)azanium;2-[[1-[2-[[1-[2-(pyridine-3-carbonylamino)ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl nitrate;nitrate.

Molecular Properties

• Compound Name: dihydroxy(oxo)azanium;2-[[1-[2-[[1-[2-(pyridine-3-carbonylamino)ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl nitrate;nitrate
• PubChem CID: 175674745
• Molecular Formula: C24H29N9O12+2
• Molecular Weight: 635.55 g/mol
• Exact Mass: 635.19
• IUPAC Name: dihydroxy(oxo)azanium;2-[[1-[2-[[1-[2-(pyridine-3-carbonylamino)ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl nitrate;nitrate
• SMILES: O=C(NCCO[N+](=O)[O-])c1ccc[n+](CCNC(=O)c2ccc[n+](CCNC(=O)c3cccnc3)c2)c1.O=[N+](O)O.O=[N+]([O-])[O-]
• InChI: InChI=1S/C24H25N7O6.H2NO3.NO3/c32-22(19-4-1-7-25-16-19)26-8-13-29-11-2-5-20(17-29)23(33)27-9-14-30-12-3-6-21(18-30)24(34)28-10-15-37-31(35)36;2*2-1(3)4/h1-7,11-12,16-18H,8-10,13-15H2,(H-2,26,27,28,32,33,34);(H2,2,3,4);/q;+1;-1/p+2
• InChIKey: CKLBVJMVKJUTJE-UHFFFAOYSA-P
• XLogP: -1.24
• TPSA: 287.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.55
LogP ≤ 5	-1.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dihydroxy(oxo)azanium;2-[[1-[2-[[1-[2-(pyridine-3-carbonylamino)ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl nitrate;nitrate?

The IUPAC name of dihydroxy(oxo)azanium;2-[[1-[2-[[1-[2-(pyridine-3-carbonylamino)ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl nitrate;nitrate (CID 175674745) is dihydroxy(oxo)azanium;2-[[1-[2-[[1-[2-(pyridine-3-carbonylamino)ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl nitrate;nitrate.

What is the SMILES notation for dihydroxy(oxo)azanium;2-[[1-[2-[[1-[2-(pyridine-3-carbonylamino)ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl nitrate;nitrate?

The canonical SMILES for dihydroxy(oxo)azanium;2-[[1-[2-[[1-[2-(pyridine-3-carbonylamino)ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl nitrate;nitrate is O=C(NCCO[N+](=O)[O-])c1ccc[n+](CCNC(=O)c2ccc[n+](CCNC(=O)c3cccnc3)c2)c1.O=[N+](O)O.O=[N+]([O-])[O-].

What is the InChIKey of dihydroxy(oxo)azanium;2-[[1-[2-[[1-[2-(pyridine-3-carbonylamino)ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl nitrate;nitrate?

The InChIKey is CKLBVJMVKJUTJE-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H25N7O6.H2NO3.NO3/c32-22(19-4-1-7-25-16-19)26-8-13-29-11-2-5-20(17-29)23(33)27-9-14-30-12-3-6-21(18-30)24(34)28-10-15-37-31(35)36;2*2-1(3)4/h1-7,11-12,16-18H,8-10,13-15H2,(H-2,26,27,28,32,33,34);(H2,2,3,4);/q;+1;-1/p+2.

What are the key properties of dihydroxy(oxo)azanium;2-[[1-[2-[[1-[2-(pyridine-3-carbonylamino)ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl nitrate;nitrate?

dihydroxy(oxo)azanium;2-[[1-[2-[[1-[2-(pyridine-3-carbonylamino)ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl nitrate;nitrate has a molecular weight of 635.55 g/mol, XLogP of -1.24, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dihydroxy(oxo)azanium;2-[[1-[2-[[1-[2-(pyridine-3-carbonylamino)ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl nitrate;nitrate is sourced from PubChem (CID 175674745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).