2-[8-(1,5-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)octyl]-1,5-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium bromide

C42H44BrN4+ — CID 54612397

IUPAC2-[8-(1,5-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)octyl]-1,5-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium bromide
SMILESCc1c2cc[n+](CCCCCCCC[n+]3ccc4c(C)c5[nH]c6ccccc6c5cc4c3C)c(C)c2cc2c1[nH]c1ccccc12.[Br-]
InChIInChI=1S/C42H42N4.BrH/c1-27-31-19-23-45(29(3)35(31)25-37-33-15-9-11-17-39(33)43-41(27)37)21-13-7-5-6-8-14-22-46-24-20-32-28(2)42-38(26-36(32)30(46)4)34-16-10-12-18-40(34)44-42;/h9-12,15-20,23-26H,5-8,13-14,21-22H2,1-4H3;1H/p+1
InChIKeyQWHHSGHZZZIRAL-UHFFFAOYSA-O
MW684.75 g/mol
LogP7.12
Rot. Bonds9

About 2-[8-(1,5-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)octyl]-1,5-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium bromide

2-[8-(1,5-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)octyl]-1,5-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium bromide (PubChem CID 54612397) has the molecular formula C42H44BrN4+ and a molecular weight of 684.75 g/mol. Its IUPAC name is 2-[8-(1,5-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)octyl]-1,5-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium bromide.

Molecular Properties

Compound Name2-[8-(1,5-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)octyl]-1,5-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium bromide
PubChem CID54612397
Molecular FormulaC42H44BrN4+
Molecular Weight684.75 g/mol
Exact Mass683.27
IUPAC Name2-[8-(1,5-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)octyl]-1,5-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium bromide
SMILESCc1c2cc[n+](CCCCCCCC[n+]3ccc4c(C)c5[nH]c6ccccc6c5cc4c3C)c(C)c2cc2c1[nH]c1ccccc12.[Br-]
InChIInChI=1S/C42H42N4.BrH/c1-27-31-19-23-45(29(3)35(31)25-37-33-15-9-11-17-39(33)43-41(27)37)21-13-7-5-6-8-14-22-46-24-20-32-28(2)42-38(26-36(32)30(46)4)34-16-10-12-18-40(34)44-42;/h9-12,15-20,23-26H,5-8,13-14,21-22H2,1-4H3;1H/p+1
InChIKeyQWHHSGHZZZIRAL-UHFFFAOYSA-O
XLogP7.12
TPSA39.34 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.75
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[8-(1,5-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)octyl]-1,5-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(1,5-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)octyl]-1,5-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium bromide?
The IUPAC name of 2-[8-(1,5-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)octyl]-1,5-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium bromide (CID 54612397) is 2-[8-(1,5-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)octyl]-1,5-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium bromide.
What is the SMILES notation for 2-[8-(1,5-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)octyl]-1,5-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium bromide?
The canonical SMILES for 2-[8-(1,5-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)octyl]-1,5-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium bromide is Cc1c2cc[n+](CCCCCCCC[n+]3ccc4c(C)c5[nH]c6ccccc6c5cc4c3C)c(C)c2cc2c1[nH]c1ccccc12.[Br-].
What is the InChIKey of 2-[8-(1,5-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)octyl]-1,5-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium bromide?
The InChIKey is QWHHSGHZZZIRAL-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H42N4.BrH/c1-27-31-19-23-45(29(3)35(31)25-37-33-15-9-11-17-39(33)43-41(27)37)21-13-7-5-6-8-14-22-46-24-20-32-28(2)42-38(26-36(32)30(46)4)34-16-10-12-18-40(34)44-42;/h9-12,15-20,23-26H,5-8,13-14,21-22H2,1-4H3;1H/p+1.
What are the key properties of 2-[8-(1,5-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)octyl]-1,5-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium bromide?
2-[8-(1,5-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)octyl]-1,5-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium bromide has a molecular weight of 684.75 g/mol, XLogP of 7.12, 9 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(1,5-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)octyl]-1,5-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium bromide is sourced from PubChem (CID 54612397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).