6-[8-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)octyl]benzo[i]phenanthridin-6-ium-12-amine bromide

C42H40BrN4+ — CID 54600976

IUPAC6-[8-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)octyl]benzo[i]phenanthridin-6-ium-12-amine bromide
SMILESNc1cc2c(c[n+](CCCCCCCC[n+]3cc4c5ccccc5c(N)cc4c4ccccc43)c3ccccc23)c2ccccc12.[Br-]
InChIInChI=1S/C42H38N4.BrH/c43-39-25-35-33-19-9-11-21-41(33)45(27-37(35)29-15-5-7-17-31(29)39)23-13-3-1-2-4-14-24-46-28-38-30-16-6-8-18-32(30)40(44)26-36(38)34-20-10-12-22-42(34)46;/h5-12,15-22,25-28,43-44H,1-4,13-14,23-24H2;1H/p+1
InChIKeyBCMWUNUQMLMQBM-UHFFFAOYSA-O
MW680.71 g/mol
LogP6.39
Rot. Bonds9

About 6-[8-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)octyl]benzo[i]phenanthridin-6-ium-12-amine bromide

6-[8-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)octyl]benzo[i]phenanthridin-6-ium-12-amine bromide (PubChem CID 54600976) has the molecular formula C42H40BrN4+ and a molecular weight of 680.71 g/mol. Its IUPAC name is 6-[8-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)octyl]benzo[i]phenanthridin-6-ium-12-amine bromide.

Molecular Properties

Compound Name6-[8-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)octyl]benzo[i]phenanthridin-6-ium-12-amine bromide
PubChem CID54600976
Molecular FormulaC42H40BrN4+
Molecular Weight680.71 g/mol
Exact Mass679.24
IUPAC Name6-[8-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)octyl]benzo[i]phenanthridin-6-ium-12-amine bromide
SMILESNc1cc2c(c[n+](CCCCCCCC[n+]3cc4c5ccccc5c(N)cc4c4ccccc43)c3ccccc23)c2ccccc12.[Br-]
InChIInChI=1S/C42H38N4.BrH/c43-39-25-35-33-19-9-11-21-41(33)45(27-37(35)29-15-5-7-17-31(29)39)23-13-3-1-2-4-14-24-46-28-38-30-16-6-8-18-32(30)40(44)26-36(38)34-20-10-12-22-42(34)46;/h5-12,15-22,25-28,43-44H,1-4,13-14,23-24H2;1H/p+1
InChIKeyBCMWUNUQMLMQBM-UHFFFAOYSA-O
XLogP6.39
TPSA59.80 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.71
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[8-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)octyl]benzo[i]phenanthridin-6-ium-12-amine bromide?
The IUPAC name of 6-[8-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)octyl]benzo[i]phenanthridin-6-ium-12-amine bromide (CID 54600976) is 6-[8-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)octyl]benzo[i]phenanthridin-6-ium-12-amine bromide.
What is the SMILES notation for 6-[8-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)octyl]benzo[i]phenanthridin-6-ium-12-amine bromide?
The canonical SMILES for 6-[8-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)octyl]benzo[i]phenanthridin-6-ium-12-amine bromide is Nc1cc2c(c[n+](CCCCCCCC[n+]3cc4c5ccccc5c(N)cc4c4ccccc43)c3ccccc23)c2ccccc12.[Br-].
What is the InChIKey of 6-[8-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)octyl]benzo[i]phenanthridin-6-ium-12-amine bromide?
The InChIKey is BCMWUNUQMLMQBM-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H38N4.BrH/c43-39-25-35-33-19-9-11-21-41(33)45(27-37(35)29-15-5-7-17-31(29)39)23-13-3-1-2-4-14-24-46-28-38-30-16-6-8-18-32(30)40(44)26-36(38)34-20-10-12-22-42(34)46;/h5-12,15-22,25-28,43-44H,1-4,13-14,23-24H2;1H/p+1.
What are the key properties of 6-[8-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)octyl]benzo[i]phenanthridin-6-ium-12-amine bromide?
6-[8-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)octyl]benzo[i]phenanthridin-6-ium-12-amine bromide has a molecular weight of 680.71 g/mol, XLogP of 6.39, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)octyl]benzo[i]phenanthridin-6-ium-12-amine bromide is sourced from PubChem (CID 54600976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).