3-(7-bromo-9H-pyrido[3,4-b]indol-2-ium-1-yl)propyl-(diaminomethylidene)azanium

C15H18BrN5+2 — CID 171120903

IUPAC3-(7-bromo-9H-pyrido[3,4-b]indol-2-ium-1-yl)propyl-(diaminomethylidene)azanium
SMILESNC(N)=[NH+]CCCc1[nH+]ccc2c1[nH]c1cc(Br)ccc12
InChIInChI=1S/C15H16BrN5/c16-9-3-4-10-11-5-7-19-12(2-1-6-20-15(17)18)14(11)21-13(10)8-9/h3-5,7-8,21H,1-2,6H2,(H4,17,18,20)/p+2
InChIKeyNQTXNVBTDBUZDW-UHFFFAOYSA-P
MW348.25 g/mol
LogP0.18
Rot. Bonds4

About 3-(7-bromo-9H-pyrido[3,4-b]indol-2-ium-1-yl)propyl-(diaminomethylidene)azanium

3-(7-bromo-9H-pyrido[3,4-b]indol-2-ium-1-yl)propyl-(diaminomethylidene)azanium (PubChem CID 171120903) has the molecular formula C15H18BrN5+2 and a molecular weight of 348.25 g/mol. Its IUPAC name is 3-(7-bromo-9H-pyrido[3,4-b]indol-2-ium-1-yl)propyl-(diaminomethylidene)azanium.

Molecular Properties

Compound Name3-(7-bromo-9H-pyrido[3,4-b]indol-2-ium-1-yl)propyl-(diaminomethylidene)azanium
PubChem CID171120903
Molecular FormulaC15H18BrN5+2
Molecular Weight348.25 g/mol
Exact Mass347.07
IUPAC Name3-(7-bromo-9H-pyrido[3,4-b]indol-2-ium-1-yl)propyl-(diaminomethylidene)azanium
SMILESNC(N)=[NH+]CCCc1[nH+]ccc2c1[nH]c1cc(Br)ccc12
InChIInChI=1S/C15H16BrN5/c16-9-3-4-10-11-5-7-19-12(2-1-6-20-15(17)18)14(11)21-13(10)8-9/h3-5,7-8,21H,1-2,6H2,(H4,17,18,20)/p+2
InChIKeyNQTXNVBTDBUZDW-UHFFFAOYSA-P
XLogP0.18
TPSA95.94 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.25
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

7-bromo-9H-carbazol-1-ol
CID 151328932
2,7-dibromo-1-ethyl-9H-carbazole
CID 175498596
2-[4-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)butyl]guanidine
CID 54669752
7-bromo-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium chloride
CID 162660001
7-bromo-9H-pyrido[3,4-b]indol-3-amine
CID 115048933
3-(6-bromo-2-methyl-1H-indol-3-yl)propanoic acid
CID 28806785
2-[3-(6-bromo-1H-indol-3-yl)-6-(1H-indol-3-yl)pyrazin-2-yl]sulfanylethyl-(diaminomethylidene)azanium
CID 132577693
6-bromo-2-octyl-1H-indole
CID 86224131
6-bromo-2-phenyl-9H-carbazole
CID 118493011
sodium (10-bromo-2-hydroxy-5,12-dihydroindolo[2,3-g]carbazol-3-yl) sulfate
CID 72705438
6-bromo-2-(6-deuterio-3-hydroxy-1H-indol-2-yl)-1H-indol-3-ol
CID 101086834
1-amino-8-bromo-5H-pyrido[4,3-b]indol-2-ium-4-carboxamide
CID 123438607

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-9H-pyrido[3,4-b]indol-2-ium-1-yl)propyl-(diaminomethylidene)azanium?
The IUPAC name of 3-(7-bromo-9H-pyrido[3,4-b]indol-2-ium-1-yl)propyl-(diaminomethylidene)azanium (CID 171120903) is 3-(7-bromo-9H-pyrido[3,4-b]indol-2-ium-1-yl)propyl-(diaminomethylidene)azanium.
What is the SMILES notation for 3-(7-bromo-9H-pyrido[3,4-b]indol-2-ium-1-yl)propyl-(diaminomethylidene)azanium?
The canonical SMILES for 3-(7-bromo-9H-pyrido[3,4-b]indol-2-ium-1-yl)propyl-(diaminomethylidene)azanium is NC(N)=[NH+]CCCc1[nH+]ccc2c1[nH]c1cc(Br)ccc12.
What is the InChIKey of 3-(7-bromo-9H-pyrido[3,4-b]indol-2-ium-1-yl)propyl-(diaminomethylidene)azanium?
The InChIKey is NQTXNVBTDBUZDW-UHFFFAOYSA-P. The full InChI is InChI=1S/C15H16BrN5/c16-9-3-4-10-11-5-7-19-12(2-1-6-20-15(17)18)14(11)21-13(10)8-9/h3-5,7-8,21H,1-2,6H2,(H4,17,18,20)/p+2.
What are the key properties of 3-(7-bromo-9H-pyrido[3,4-b]indol-2-ium-1-yl)propyl-(diaminomethylidene)azanium?
3-(7-bromo-9H-pyrido[3,4-b]indol-2-ium-1-yl)propyl-(diaminomethylidene)azanium has a molecular weight of 348.25 g/mol, XLogP of 0.18, 4 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-9H-pyrido[3,4-b]indol-2-ium-1-yl)propyl-(diaminomethylidene)azanium is sourced from PubChem (CID 171120903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).