1-methyl-2-[6-(1-methylpyrido[3,4-b]indol-2-yl)hexyl]pyrido[3,4-b]indole;dihydrobromide

C30H32Br2N4 — CID 138400614

IUPAC1-methyl-2-[6-(1-methylpyrido[3,4-b]indol-2-yl)hexyl]pyrido[3,4-b]indole;dihydrobromide
SMILESBr.Br.Cc1c2nc3ccccc3c-2ccn1CCCCCCn1ccc2c3ccccc3nc-2c1C
InChIInChI=1S/C30H30N4.2BrH/c1-21-29-25(23-11-5-7-13-27(23)31-29)15-19-33(21)17-9-3-4-10-18-34-20-16-26-24-12-6-8-14-28(24)32-30(26)22(34)2;;/h5-8,11-16,19-20H,3-4,9-10,17-18H2,1-2H3;2*1H
InChIKeyNBUIZRCIJOKTIQ-UHFFFAOYSA-N
MW608.42 g/mol
LogP8.63
Rot. Bonds7

About 1-methyl-2-[6-(1-methylpyrido[3,4-b]indol-2-yl)hexyl]pyrido[3,4-b]indole;dihydrobromide

1-methyl-2-[6-(1-methylpyrido[3,4-b]indol-2-yl)hexyl]pyrido[3,4-b]indole;dihydrobromide (PubChem CID 138400614) has the molecular formula C30H32Br2N4 and a molecular weight of 608.42 g/mol. Its IUPAC name is 1-methyl-2-[6-(1-methylpyrido[3,4-b]indol-2-yl)hexyl]pyrido[3,4-b]indole;dihydrobromide.

Molecular Properties

Compound Name1-methyl-2-[6-(1-methylpyrido[3,4-b]indol-2-yl)hexyl]pyrido[3,4-b]indole;dihydrobromide
PubChem CID138400614
Molecular FormulaC30H32Br2N4
Molecular Weight608.42 g/mol
Exact Mass606.10
IUPAC Name1-methyl-2-[6-(1-methylpyrido[3,4-b]indol-2-yl)hexyl]pyrido[3,4-b]indole;dihydrobromide
SMILESBr.Br.Cc1c2nc3ccccc3c-2ccn1CCCCCCn1ccc2c3ccccc3nc-2c1C
InChIInChI=1S/C30H30N4.2BrH/c1-21-29-25(23-11-5-7-13-27(23)31-29)15-19-33(21)17-9-3-4-10-18-34-20-16-26-24-12-6-8-14-28(24)32-30(26)22(34)2;;/h5-8,11-16,19-20H,3-4,9-10,17-18H2,1-2H3;2*1H
InChIKeyNBUIZRCIJOKTIQ-UHFFFAOYSA-N
XLogP8.63
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.42
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[6-(1-methylpyrido[3,4-b]indol-2-yl)hexyl]pyrido[3,4-b]indole;dihydrobromide?
The IUPAC name of 1-methyl-2-[6-(1-methylpyrido[3,4-b]indol-2-yl)hexyl]pyrido[3,4-b]indole;dihydrobromide (CID 138400614) is 1-methyl-2-[6-(1-methylpyrido[3,4-b]indol-2-yl)hexyl]pyrido[3,4-b]indole;dihydrobromide.
What is the SMILES notation for 1-methyl-2-[6-(1-methylpyrido[3,4-b]indol-2-yl)hexyl]pyrido[3,4-b]indole;dihydrobromide?
The canonical SMILES for 1-methyl-2-[6-(1-methylpyrido[3,4-b]indol-2-yl)hexyl]pyrido[3,4-b]indole;dihydrobromide is Br.Br.Cc1c2nc3ccccc3c-2ccn1CCCCCCn1ccc2c3ccccc3nc-2c1C.
What is the InChIKey of 1-methyl-2-[6-(1-methylpyrido[3,4-b]indol-2-yl)hexyl]pyrido[3,4-b]indole;dihydrobromide?
The InChIKey is NBUIZRCIJOKTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4.2BrH/c1-21-29-25(23-11-5-7-13-27(23)31-29)15-19-33(21)17-9-3-4-10-18-34-20-16-26-24-12-6-8-14-28(24)32-30(26)22(34)2;;/h5-8,11-16,19-20H,3-4,9-10,17-18H2,1-2H3;2*1H.
What are the key properties of 1-methyl-2-[6-(1-methylpyrido[3,4-b]indol-2-yl)hexyl]pyrido[3,4-b]indole;dihydrobromide?
1-methyl-2-[6-(1-methylpyrido[3,4-b]indol-2-yl)hexyl]pyrido[3,4-b]indole;dihydrobromide has a molecular weight of 608.42 g/mol, XLogP of 8.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[6-(1-methylpyrido[3,4-b]indol-2-yl)hexyl]pyrido[3,4-b]indole;dihydrobromide is sourced from PubChem (CID 138400614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).