6-[10-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)decyl]benzo[i]phenanthridin-6-ium-12-amine bromide

C44H44BrN4+ — CID 54599640

IUPAC6-[10-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)decyl]benzo[i]phenanthridin-6-ium-12-amine bromide
SMILESNc1cc2c(c[n+](CCCCCCCCCC[n+]3cc4c5ccccc5c(N)cc4c4ccccc43)c3ccccc23)c2ccccc12.[Br-]
InChIInChI=1S/C44H42N4.BrH/c45-41-27-37-35-21-11-13-23-43(35)47(29-39(37)31-17-7-9-19-33(31)41)25-15-5-3-1-2-4-6-16-26-48-30-40-32-18-8-10-20-34(32)42(46)28-38(40)36-22-12-14-24-44(36)48;/h7-14,17-24,27-30,45-46H,1-6,15-16,25-26H2;1H/p+1
InChIKeyAMYZZHDZQADYAB-UHFFFAOYSA-O
MW708.77 g/mol
LogP7.17
Rot. Bonds11

About 6-[10-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)decyl]benzo[i]phenanthridin-6-ium-12-amine bromide

6-[10-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)decyl]benzo[i]phenanthridin-6-ium-12-amine bromide (PubChem CID 54599640) has the molecular formula C44H44BrN4+ and a molecular weight of 708.77 g/mol. Its IUPAC name is 6-[10-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)decyl]benzo[i]phenanthridin-6-ium-12-amine bromide.

Molecular Properties

Compound Name6-[10-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)decyl]benzo[i]phenanthridin-6-ium-12-amine bromide
PubChem CID54599640
Molecular FormulaC44H44BrN4+
Molecular Weight708.77 g/mol
Exact Mass707.27
IUPAC Name6-[10-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)decyl]benzo[i]phenanthridin-6-ium-12-amine bromide
SMILESNc1cc2c(c[n+](CCCCCCCCCC[n+]3cc4c5ccccc5c(N)cc4c4ccccc43)c3ccccc23)c2ccccc12.[Br-]
InChIInChI=1S/C44H42N4.BrH/c45-41-27-37-35-21-11-13-23-43(35)47(29-39(37)31-17-7-9-19-33(31)41)25-15-5-3-1-2-4-6-16-26-48-30-40-32-18-8-10-20-34(32)42(46)28-38(40)36-22-12-14-24-44(36)48;/h7-14,17-24,27-30,45-46H,1-6,15-16,25-26H2;1H/p+1
InChIKeyAMYZZHDZQADYAB-UHFFFAOYSA-O
XLogP7.17
TPSA59.80 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.77
LogP ≤ 57.17
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-[10-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)decyl]benzo[i]phenanthridin-6-ium-12-amine bromide?
The IUPAC name of 6-[10-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)decyl]benzo[i]phenanthridin-6-ium-12-amine bromide (CID 54599640) is 6-[10-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)decyl]benzo[i]phenanthridin-6-ium-12-amine bromide.
What is the SMILES notation for 6-[10-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)decyl]benzo[i]phenanthridin-6-ium-12-amine bromide?
The canonical SMILES for 6-[10-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)decyl]benzo[i]phenanthridin-6-ium-12-amine bromide is Nc1cc2c(c[n+](CCCCCCCCCC[n+]3cc4c5ccccc5c(N)cc4c4ccccc43)c3ccccc23)c2ccccc12.[Br-].
What is the InChIKey of 6-[10-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)decyl]benzo[i]phenanthridin-6-ium-12-amine bromide?
The InChIKey is AMYZZHDZQADYAB-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H42N4.BrH/c45-41-27-37-35-21-11-13-23-43(35)47(29-39(37)31-17-7-9-19-33(31)41)25-15-5-3-1-2-4-6-16-26-48-30-40-32-18-8-10-20-34(32)42(46)28-38(40)36-22-12-14-24-44(36)48;/h7-14,17-24,27-30,45-46H,1-6,15-16,25-26H2;1H/p+1.
What are the key properties of 6-[10-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)decyl]benzo[i]phenanthridin-6-ium-12-amine bromide?
6-[10-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)decyl]benzo[i]phenanthridin-6-ium-12-amine bromide has a molecular weight of 708.77 g/mol, XLogP of 7.17, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[10-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)decyl]benzo[i]phenanthridin-6-ium-12-amine bromide is sourced from PubChem (CID 54599640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).