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

C22H24ClN3O3 — CID 90682271

IUPACmethyl 2-[2-(2-aminoethoxy)ethyl]-11-methyl-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride
SMILESCOC(=O)c1c2cc[n+](CCOCCN)cc2c(C)c2c1[nH]c1ccccc12.[Cl-]
InChIInChI=1S/C22H23N3O3.ClH/c1-14-17-13-25(10-12-28-11-8-23)9-7-15(17)20(22(26)27-2)21-19(14)16-5-3-4-6-18(16)24-21;/h3-7,9,13H,8,10-12,23H2,1-2H3;1H
InChIKeyCSYHUNUAKQQXRN-UHFFFAOYSA-N
MW413.91 g/mol
LogP-0.16
Rot. Bonds6

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

methyl 2-[2-(2-aminoethoxy)ethyl]-11-methyl-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride (PubChem CID 90682271) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is methyl 2-[2-(2-aminoethoxy)ethyl]-11-methyl-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride.

Molecular Properties

Compound Namemethyl 2-[2-(2-aminoethoxy)ethyl]-11-methyl-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride
PubChem CID90682271
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Namemethyl 2-[2-(2-aminoethoxy)ethyl]-11-methyl-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride
SMILESCOC(=O)c1c2cc[n+](CCOCCN)cc2c(C)c2c1[nH]c1ccccc12.[Cl-]
InChIInChI=1S/C22H23N3O3.ClH/c1-14-17-13-25(10-12-28-11-8-23)9-7-15(17)20(22(26)27-2)21-19(14)16-5-3-4-6-18(16)24-21;/h3-7,9,13H,8,10-12,23H2,1-2H3;1H
InChIKeyCSYHUNUAKQQXRN-UHFFFAOYSA-N
XLogP-0.16
TPSA81.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-aminoethoxy)ethyl]-11-methyl-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride?
The IUPAC name of methyl 2-[2-(2-aminoethoxy)ethyl]-11-methyl-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride (CID 90682271) is methyl 2-[2-(2-aminoethoxy)ethyl]-11-methyl-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride.
What is the SMILES notation for methyl 2-[2-(2-aminoethoxy)ethyl]-11-methyl-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride?
The canonical SMILES for methyl 2-[2-(2-aminoethoxy)ethyl]-11-methyl-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride is COC(=O)c1c2cc[n+](CCOCCN)cc2c(C)c2c1[nH]c1ccccc12.[Cl-].
What is the InChIKey of methyl 2-[2-(2-aminoethoxy)ethyl]-11-methyl-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride?
The InChIKey is CSYHUNUAKQQXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3.ClH/c1-14-17-13-25(10-12-28-11-8-23)9-7-15(17)20(22(26)27-2)21-19(14)16-5-3-4-6-18(16)24-21;/h3-7,9,13H,8,10-12,23H2,1-2H3;1H.
What are the key properties of methyl 2-[2-(2-aminoethoxy)ethyl]-11-methyl-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride?
methyl 2-[2-(2-aminoethoxy)ethyl]-11-methyl-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride has a molecular weight of 413.91 g/mol, XLogP of -0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-aminoethoxy)ethyl]-11-methyl-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride is sourced from PubChem (CID 90682271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).