N',N'-dimethyl-N-(5-methyl-[1]benzofuro[3,2-b]quinolin-5-ium-11-yl)propane-1,3-diamine iodide

C21H24IN3O — CID 25132570

IUPACN',N'-dimethyl-N-(5-methyl-[1]benzofuro[3,2-b]quinolin-5-ium-11-yl)propane-1,3-diamine iodide
SMILESCN(C)CCCNc1c2ccccc2[n+](C)c2c1oc1ccccc12.[I-]
InChIInChI=1S/C21H23N3O.HI/c1-23(2)14-8-13-22-19-15-9-4-6-11-17(15)24(3)20-16-10-5-7-12-18(16)25-21(19)20;/h4-7,9-12H,8,13-14H2,1-3H3;1H
InChIKeyBRLOKQJTDVMMDS-UHFFFAOYSA-N
MW461.35 g/mol
LogP0.93
Rot. Bonds5

About N',N'-dimethyl-N-(5-methyl-[1]benzofuro[3,2-b]quinolin-5-ium-11-yl)propane-1,3-diamine iodide

N',N'-dimethyl-N-(5-methyl-[1]benzofuro[3,2-b]quinolin-5-ium-11-yl)propane-1,3-diamine iodide (PubChem CID 25132570) has the molecular formula C21H24IN3O and a molecular weight of 461.35 g/mol. Its IUPAC name is N',N'-dimethyl-N-(5-methyl-[1]benzofuro[3,2-b]quinolin-5-ium-11-yl)propane-1,3-diamine iodide.

Molecular Properties

Compound NameN',N'-dimethyl-N-(5-methyl-[1]benzofuro[3,2-b]quinolin-5-ium-11-yl)propane-1,3-diamine iodide
PubChem CID25132570
Molecular FormulaC21H24IN3O
Molecular Weight461.35 g/mol
Exact Mass461.10
IUPAC NameN',N'-dimethyl-N-(5-methyl-[1]benzofuro[3,2-b]quinolin-5-ium-11-yl)propane-1,3-diamine iodide
SMILESCN(C)CCCNc1c2ccccc2[n+](C)c2c1oc1ccccc12.[I-]
InChIInChI=1S/C21H23N3O.HI/c1-23(2)14-8-13-22-19-15-9-4-6-11-17(15)24(3)20-16-10-5-7-12-18(16)25-21(19)20;/h4-7,9-12H,8,13-14H2,1-3H3;1H
InChIKeyBRLOKQJTDVMMDS-UHFFFAOYSA-N
XLogP0.93
TPSA32.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.35
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-(5-methyl-[1]benzofuro[3,2-b]quinolin-5-ium-11-yl)propane-1,3-diamine iodide?
The IUPAC name of N',N'-dimethyl-N-(5-methyl-[1]benzofuro[3,2-b]quinolin-5-ium-11-yl)propane-1,3-diamine iodide (CID 25132570) is N',N'-dimethyl-N-(5-methyl-[1]benzofuro[3,2-b]quinolin-5-ium-11-yl)propane-1,3-diamine iodide.
What is the SMILES notation for N',N'-dimethyl-N-(5-methyl-[1]benzofuro[3,2-b]quinolin-5-ium-11-yl)propane-1,3-diamine iodide?
The canonical SMILES for N',N'-dimethyl-N-(5-methyl-[1]benzofuro[3,2-b]quinolin-5-ium-11-yl)propane-1,3-diamine iodide is CN(C)CCCNc1c2ccccc2[n+](C)c2c1oc1ccccc12.[I-].
What is the InChIKey of N',N'-dimethyl-N-(5-methyl-[1]benzofuro[3,2-b]quinolin-5-ium-11-yl)propane-1,3-diamine iodide?
The InChIKey is BRLOKQJTDVMMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O.HI/c1-23(2)14-8-13-22-19-15-9-4-6-11-17(15)24(3)20-16-10-5-7-12-18(16)25-21(19)20;/h4-7,9-12H,8,13-14H2,1-3H3;1H.
What are the key properties of N',N'-dimethyl-N-(5-methyl-[1]benzofuro[3,2-b]quinolin-5-ium-11-yl)propane-1,3-diamine iodide?
N',N'-dimethyl-N-(5-methyl-[1]benzofuro[3,2-b]quinolin-5-ium-11-yl)propane-1,3-diamine iodide has a molecular weight of 461.35 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-(5-methyl-[1]benzofuro[3,2-b]quinolin-5-ium-11-yl)propane-1,3-diamine iodide is sourced from PubChem (CID 25132570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).