methanesulfonic acid;2-[3-[4-[3-[(6-methyl-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-5-nitrobenzo[de]isoquinoline-1,3-dione

C38H39N7O8S — CID 46877414

About methanesulfonic acid;2-[3-[4-[3-[(6-methyl-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-5-nitrobenzo[de]isoquinoline-1,3-dione

methanesulfonic acid;2-[3-[4-[3-[(6-methyl-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-5-nitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 46877414) has the molecular formula C38H39N7O8S and a molecular weight of 753.84 g/mol. Its IUPAC name is methanesulfonic acid;2-[3-[4-[3-[(6-methyl-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-5-nitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: methanesulfonic acid;2-[3-[4-[3-[(6-methyl-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-5-nitrobenzo[de]isoquinoline-1,3-dione
• PubChem CID: 46877414
• Molecular Formula: C38H39N7O8S
• Molecular Weight: 753.84 g/mol
• Exact Mass: 753.26
• IUPAC Name: methanesulfonic acid;2-[3-[4-[3-[(6-methyl-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-5-nitrobenzo[de]isoquinoline-1,3-dione
• SMILES: CS(=O)(=O)O.Cc1cccc2c1c(=O)c1c(NCCCN3CCN(CCCN4C(=O)c5cccc6cc([N+](=O)[O-])cc(c56)C4=O)CC3)ccc3ncn2c31
• InChI: InChI=1S/C37H35N7O5.CH4O3S/c1-23-6-2-9-30-31(23)35(45)33-28(10-11-29-34(33)43(30)22-39-29)38-12-4-13-40-16-18-41(19-17-40)14-5-15-42-36(46)26-8-3-7-24-20-25(44(48)49)21-27(32(24)26)37(42)47;1-5(2,3)4/h2-3,6-11,20-22,38H,4-5,12-19H2,1H3;1H3,(H,2,3,4)
• InChIKey: OHFMOHKWRARVQM-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 187.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.84
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;2-[3-[4-[3-[(6-methyl-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-5-nitrobenzo[de]isoquinoline-1,3-dione?

The IUPAC name of methanesulfonic acid;2-[3-[4-[3-[(6-methyl-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-5-nitrobenzo[de]isoquinoline-1,3-dione (CID 46877414) is methanesulfonic acid;2-[3-[4-[3-[(6-methyl-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-5-nitrobenzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for methanesulfonic acid;2-[3-[4-[3-[(6-methyl-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-5-nitrobenzo[de]isoquinoline-1,3-dione?

The canonical SMILES for methanesulfonic acid;2-[3-[4-[3-[(6-methyl-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-5-nitrobenzo[de]isoquinoline-1,3-dione is CS(=O)(=O)O.Cc1cccc2c1c(=O)c1c(NCCCN3CCN(CCCN4C(=O)c5cccc6cc([N+](=O)[O-])cc(c56)C4=O)CC3)ccc3ncn2c31.

What is the InChIKey of methanesulfonic acid;2-[3-[4-[3-[(6-methyl-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-5-nitrobenzo[de]isoquinoline-1,3-dione?

The InChIKey is OHFMOHKWRARVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N7O5.CH4O3S/c1-23-6-2-9-30-31(23)35(45)33-28(10-11-29-34(33)43(30)22-39-29)38-12-4-13-40-16-18-41(19-17-40)14-5-15-42-36(46)26-8-3-7-24-20-25(44(48)49)21-27(32(24)26)37(42)47;1-5(2,3)4/h2-3,6-11,20-22,38H,4-5,12-19H2,1H3;1H3,(H,2,3,4).

What are the key properties of methanesulfonic acid;2-[3-[4-[3-[(6-methyl-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-5-nitrobenzo[de]isoquinoline-1,3-dione?

methanesulfonic acid;2-[3-[4-[3-[(6-methyl-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-5-nitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 753.84 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methanesulfonic acid;2-[3-[4-[3-[(6-methyl-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-5-nitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 46877414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).