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

C34H38N10O14 — CID 175674738

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

2-[[1-[2-[[1-[2-[[1-[2-(pyridine-3-carbonylamino)ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl nitrate;diformate;nitrate (PubChem CID 175674738) has the molecular formula C34H38N10O14 and a molecular weight of 810.73 g/mol. Its IUPAC name is 2-[[1-[2-[[1-[2-[[1-[2-(pyridine-3-carbonylamino)ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl nitrate;diformate;nitrate.

Molecular Properties

• Compound Name: 2-[[1-[2-[[1-[2-[[1-[2-(pyridine-3-carbonylamino)ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl nitrate;diformate;nitrate
• PubChem CID: 175674738
• Molecular Formula: C34H38N10O14
• Molecular Weight: 810.73 g/mol
• Exact Mass: 810.26
• IUPAC Name: 2-[[1-[2-[[1-[2-[[1-[2-(pyridine-3-carbonylamino)ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl nitrate;diformate;nitrate
• SMILES: O=C(NCCO[N+](=O)[O-])c1ccc[n+](CCNC(=O)c2ccc[n+](CCNC(=O)c3ccc[n+](CCNC(=O)c4cccnc4)c3)c2)c1.O=C[O-].O=C[O-].O=[N+]([O-])[O-]
• InChI: InChI=1S/C32H33N9O7.2CH2O2.NO3/c42-29(25-5-1-9-33-21-25)34-10-17-38-14-2-6-26(22-38)30(43)35-11-18-39-15-3-7-27(23-39)31(44)36-12-19-40-16-4-8-28(24-40)32(45)37-13-20-48-41(46)47;2*2-1-3;2-1(3)4/h1-9,14-16,21-24H,10-13,17-20H2,(H-3,34,35,36,37,42,43,44,45);2*1H,(H,2,3);/q;;;-1/p+1
• InChIKey: SXSSJARQMURGIN-UHFFFAOYSA-O
• XLogP: -4.33
• TPSA: 339.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.73
LogP ≤ 5	-4.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 2-[[1-[2-[[1-[2-[[1-[2-(pyridine-3-carbonylamino)ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl nitrate;diformate;nitrate?

The IUPAC name of 2-[[1-[2-[[1-[2-[[1-[2-(pyridine-3-carbonylamino)ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl nitrate;diformate;nitrate (CID 175674738) is 2-[[1-[2-[[1-[2-[[1-[2-(pyridine-3-carbonylamino)ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl nitrate;diformate;nitrate.

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

The canonical SMILES for 2-[[1-[2-[[1-[2-[[1-[2-(pyridine-3-carbonylamino)ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl nitrate;diformate;nitrate is O=C(NCCO[N+](=O)[O-])c1ccc[n+](CCNC(=O)c2ccc[n+](CCNC(=O)c3ccc[n+](CCNC(=O)c4cccnc4)c3)c2)c1.O=C[O-].O=C[O-].O=[N+]([O-])[O-].

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

The InChIKey is SXSSJARQMURGIN-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H33N9O7.2CH2O2.NO3/c42-29(25-5-1-9-33-21-25)34-10-17-38-14-2-6-26(22-38)30(43)35-11-18-39-15-3-7-27(23-39)31(44)36-12-19-40-16-4-8-28(24-40)32(45)37-13-20-48-41(46)47;2*2-1-3;2-1(3)4/h1-9,14-16,21-24H,10-13,17-20H2,(H-3,34,35,36,37,42,43,44,45);2*1H,(H,2,3);/q;;;-1/p+1.

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

2-[[1-[2-[[1-[2-[[1-[2-(pyridine-3-carbonylamino)ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl nitrate;diformate;nitrate has a molecular weight of 810.73 g/mol, XLogP of -4.33, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[[1-[2-[[1-[2-(pyridine-3-carbonylamino)ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl nitrate;diformate;nitrate is sourced from PubChem (CID 175674738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).