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

IUPACmethyl 11-methyl-2-[2-[2-[[methyl(nitroso)carbamoyl]amino]ethoxy]ethyl]-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride
SMILESCOC(=O)c1c2cc[n+](CCOCCNC(=O)N(C)N=O)cc2c(C)c2c1[nH]c1ccccc12.[Cl-]
InChIInChI=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
InChIKeyADWVBUROIGKSQU-UHFFFAOYSA-N
MW499.96 g/mol
LogP0.20
Rot. Bonds8

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 Namemethyl 11-methyl-2-[2-[2-[[methyl(nitroso)carbamoyl]amino]ethoxy]ethyl]-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride
PubChem CID90682287
Molecular FormulaC24H26ClN5O5
Molecular Weight499.96 g/mol
Exact Mass499.16
IUPAC Namemethyl 11-methyl-2-[2-[2-[[methyl(nitroso)carbamoyl]amino]ethoxy]ethyl]-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride
SMILESCOC(=O)c1c2cc[n+](CCOCCNC(=O)N(C)N=O)cc2c(C)c2c1[nH]c1ccccc12.[Cl-]
InChIInChI=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
InChIKeyADWVBUROIGKSQU-UHFFFAOYSA-N
XLogP0.20
TPSA116.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.96
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

methyl 11-methyl-2-[2-[2-(methylcarbamoylamino)ethoxy]ethyl]-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate
CID 134139601
N-[2-(2-aminoethoxy)ethyl]-2,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxamide
CID 134149656
2-[2-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)ethoxy]ethanamine
CID 90682276
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 121241710
N-(3-aminopropyl)-2,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxamide chloride
CID 134156652
2,11-dimethyl-N-[2-(methylcarbamoylamino)ethyl]-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxamide chloride
CID 134152658
1,2-dimethyl-N-[2-[[methyl(nitroso)carbamoyl]amino]ethyl]-9H-pyrido[3,4-b]indol-2-ium-3-carboxamide
CID 101248914
5,11-dimethyl-2-propyl-6H-pyrido[4,3-b]carbazol-2-ium;hydrobromide
CID 158096242
4-(5,11-dimethyl-10H-pyrido[3,4-b]carbazol-2-ium-2-yl)butanenitrile chloride
CID 70676740
dimethyl 4-methyl-9H-carbazole-1,3-dicarboxylate
CID 132503759
2-(5-azidopentyl)-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium
CID 121242027
2-benzyl-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium bromide
CID 71683150

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).