methyl 11-methyl-2-[2-[2-[[methyl(nitroso)carbamoyl]amino]ethoxy]ethyl]-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride

C24H26ClN5O5 — CID 90682287

About methyl 11-methyl-2-[2-[2-[[methyl(nitroso)carbamoyl]amino]ethoxy]ethyl]-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride

methyl 11-methyl-2-[2-[2-[[methyl(nitroso)carbamoyl]amino]ethoxy]ethyl]-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride (PubChem CID 90682287) has the molecular formula C24H26ClN5O5 and a molecular weight of 499.96 g/mol. Its IUPAC name is methyl 11-methyl-2-[2-[2-[[methyl(nitroso)carbamoyl]amino]ethoxy]ethyl]-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride.

Molecular Properties

• Compound Name: methyl 11-methyl-2-[2-[2-[[methyl(nitroso)carbamoyl]amino]ethoxy]ethyl]-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride
• PubChem CID: 90682287
• Molecular Formula: C24H26ClN5O5
• Molecular Weight: 499.96 g/mol
• Exact Mass: 499.16
• IUPAC Name: methyl 11-methyl-2-[2-[2-[[methyl(nitroso)carbamoyl]amino]ethoxy]ethyl]-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride
• SMILES: COC(=O)c1c2cc[n+](CCOCCNC(=O)N(C)N=O)cc2c(C)c2c1[nH]c1ccccc12.[Cl-]
• InChI: InChI=1S/C24H25N5O5.ClH/c1-15-18-14-29(11-13-34-12-9-25-24(31)28(2)27-32)10-8-16(18)21(23(30)33-3)22-20(15)17-6-4-5-7-19(17)26-22;/h4-8,10,14H,9,11-13H2,1-3H3,(H,25,31);1H
• InChIKey: ADWVBUROIGKSQU-UHFFFAOYSA-N
• XLogP: 0.20
• TPSA: 116.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.96
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 methyl 11-methyl-2-[2-[2-[[methyl(nitroso)carbamoyl]amino]ethoxy]ethyl]-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride?

The IUPAC name of methyl 11-methyl-2-[2-[2-[[methyl(nitroso)carbamoyl]amino]ethoxy]ethyl]-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride (CID 90682287) is methyl 11-methyl-2-[2-[2-[[methyl(nitroso)carbamoyl]amino]ethoxy]ethyl]-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride.

What is the SMILES notation for methyl 11-methyl-2-[2-[2-[[methyl(nitroso)carbamoyl]amino]ethoxy]ethyl]-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride?

The canonical SMILES for methyl 11-methyl-2-[2-[2-[[methyl(nitroso)carbamoyl]amino]ethoxy]ethyl]-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride is COC(=O)c1c2cc[n+](CCOCCNC(=O)N(C)N=O)cc2c(C)c2c1[nH]c1ccccc12.[Cl-].

What is the InChIKey of methyl 11-methyl-2-[2-[2-[[methyl(nitroso)carbamoyl]amino]ethoxy]ethyl]-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride?

The InChIKey is ADWVBUROIGKSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O5.ClH/c1-15-18-14-29(11-13-34-12-9-25-24(31)28(2)27-32)10-8-16(18)21(23(30)33-3)22-20(15)17-6-4-5-7-19(17)26-22;/h4-8,10,14H,9,11-13H2,1-3H3,(H,25,31);1H.

What are the key properties of methyl 11-methyl-2-[2-[2-[[methyl(nitroso)carbamoyl]amino]ethoxy]ethyl]-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride?

methyl 11-methyl-2-[2-[2-[[methyl(nitroso)carbamoyl]amino]ethoxy]ethyl]-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride has a molecular weight of 499.96 g/mol, XLogP of 0.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 11-methyl-2-[2-[2-[[methyl(nitroso)carbamoyl]amino]ethoxy]ethyl]-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride is sourced from PubChem (CID 90682287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).