naphthalene-1,5-disulfonate;bis([(3R)-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate)

C66H78N6O12S2 — CID 142706312

About naphthalene-1,5-disulfonate;bis([(3R)-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate)

naphthalene-1,5-disulfonate;bis([(3R)-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate) (PubChem CID 142706312) has the molecular formula C66H78N6O12S2 and a molecular weight of 1211.51 g/mol. Its IUPAC name is naphthalene-1,5-disulfonate;bis([(3R)-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate).

Molecular Properties

• Compound Name: naphthalene-1,5-disulfonate;bis([(3R)-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate)
• PubChem CID: 142706312
• Molecular Formula: C66H78N6O12S2
• Molecular Weight: 1211.51 g/mol
• Exact Mass: 1210.51
• IUPAC Name: naphthalene-1,5-disulfonate;bis([(3R)-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate)
• SMILES: O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(c3ccccc3)CCCCCC1)C2)Nc1ccccn1.O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(c3ccccc3)CCCCCC1)C2)Nc1ccccn1.O=S(=O)([O-])c1cccc2c(S(=O)(=O)[O-])cccc12
• InChI: InChI=1S/2C28H35N3O3.C10H8O6S2/c2*32-26(30-25-12-6-9-17-29-25)21-31-18-13-22(14-19-31)24(20-31)34-27(33)28(15-7-1-2-8-16-28)23-10-4-3-5-11-23;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h2*3-6,9-12,17,22,24H,1-2,7-8,13-16,18-21H2;1-6H,(H,11,12,13)(H,14,15,16)/t2*22?,24-,31?;/m00./s1
• InChIKey: RJOWSPKRYQXKDN-VQSGRXHFSA-N
• XLogP: 9.58
• TPSA: 250.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.51
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of naphthalene-1,5-disulfonate;bis([(3R)-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate)?

The IUPAC name of naphthalene-1,5-disulfonate;bis([(3R)-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate) (CID 142706312) is naphthalene-1,5-disulfonate;bis([(3R)-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate).

What is the SMILES notation for naphthalene-1,5-disulfonate;bis([(3R)-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate)?

The canonical SMILES for naphthalene-1,5-disulfonate;bis([(3R)-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate) is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(c3ccccc3)CCCCCC1)C2)Nc1ccccn1.O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(c3ccccc3)CCCCCC1)C2)Nc1ccccn1.O=S(=O)([O-])c1cccc2c(S(=O)(=O)[O-])cccc12.

What is the InChIKey of naphthalene-1,5-disulfonate;bis([(3R)-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate)?

The InChIKey is RJOWSPKRYQXKDN-VQSGRXHFSA-N. The full InChI is InChI=1S/2C28H35N3O3.C10H8O6S2/c2*32-26(30-25-12-6-9-17-29-25)21-31-18-13-22(14-19-31)24(20-31)34-27(33)28(15-7-1-2-8-16-28)23-10-4-3-5-11-23;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h2*3-6,9-12,17,22,24H,1-2,7-8,13-16,18-21H2;1-6H,(H,11,12,13)(H,14,15,16)/t2*22?,24-,31?;/m00./s1.

What are the key properties of naphthalene-1,5-disulfonate;bis([(3R)-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate)?

naphthalene-1,5-disulfonate;bis([(3R)-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate) has a molecular weight of 1211.51 g/mol, XLogP of 9.58, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for naphthalene-1,5-disulfonate;bis([(3R)-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate) is sourced from PubChem (CID 142706312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).