6-[7-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)heptyl]benzo[i]phenanthridin-6-ium-12-amine bromide

C41H38BrN4+ — CID 54607290

IUPAC6-[7-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)heptyl]benzo[i]phenanthridin-6-ium-12-amine bromide
SMILESNc1cc2c(c[n+](CCCCCCC[n+]3cc4c5ccccc5c(N)cc4c4ccccc43)c3ccccc23)c2ccccc12.[Br-]
InChIInChI=1S/C41H36N4.BrH/c42-38-24-34-32-18-8-10-20-40(32)44(26-36(34)28-14-4-6-16-30(28)38)22-12-2-1-3-13-23-45-27-37-29-15-5-7-17-31(29)39(43)25-35(37)33-19-9-11-21-41(33)45;/h4-11,14-21,24-27,42-43H,1-3,12-13,22-23H2;1H/p+1
InChIKeyOQWQABITTPMFHQ-UHFFFAOYSA-O
MW666.69 g/mol
LogP6.00
Rot. Bonds8

About 6-[7-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)heptyl]benzo[i]phenanthridin-6-ium-12-amine bromide

6-[7-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)heptyl]benzo[i]phenanthridin-6-ium-12-amine bromide (PubChem CID 54607290) has the molecular formula C41H38BrN4+ and a molecular weight of 666.69 g/mol. Its IUPAC name is 6-[7-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)heptyl]benzo[i]phenanthridin-6-ium-12-amine bromide.

Molecular Properties

Compound Name6-[7-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)heptyl]benzo[i]phenanthridin-6-ium-12-amine bromide
PubChem CID54607290
Molecular FormulaC41H38BrN4+
Molecular Weight666.69 g/mol
Exact Mass665.23
IUPAC Name6-[7-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)heptyl]benzo[i]phenanthridin-6-ium-12-amine bromide
SMILESNc1cc2c(c[n+](CCCCCCC[n+]3cc4c5ccccc5c(N)cc4c4ccccc43)c3ccccc23)c2ccccc12.[Br-]
InChIInChI=1S/C41H36N4.BrH/c42-38-24-34-32-18-8-10-20-40(32)44(26-36(34)28-14-4-6-16-30(28)38)22-12-2-1-3-13-23-45-27-37-29-15-5-7-17-31(29)39(43)25-35(37)33-19-9-11-21-41(33)45;/h4-11,14-21,24-27,42-43H,1-3,12-13,22-23H2;1H/p+1
InChIKeyOQWQABITTPMFHQ-UHFFFAOYSA-O
XLogP6.00
TPSA59.80 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.69
LogP ≤ 56.00
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-[7-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)heptyl]benzo[i]phenanthridin-6-ium-12-amine bromide?
The IUPAC name of 6-[7-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)heptyl]benzo[i]phenanthridin-6-ium-12-amine bromide (CID 54607290) is 6-[7-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)heptyl]benzo[i]phenanthridin-6-ium-12-amine bromide.
What is the SMILES notation for 6-[7-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)heptyl]benzo[i]phenanthridin-6-ium-12-amine bromide?
The canonical SMILES for 6-[7-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)heptyl]benzo[i]phenanthridin-6-ium-12-amine bromide is Nc1cc2c(c[n+](CCCCCCC[n+]3cc4c5ccccc5c(N)cc4c4ccccc43)c3ccccc23)c2ccccc12.[Br-].
What is the InChIKey of 6-[7-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)heptyl]benzo[i]phenanthridin-6-ium-12-amine bromide?
The InChIKey is OQWQABITTPMFHQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H36N4.BrH/c42-38-24-34-32-18-8-10-20-40(32)44(26-36(34)28-14-4-6-16-30(28)38)22-12-2-1-3-13-23-45-27-37-29-15-5-7-17-31(29)39(43)25-35(37)33-19-9-11-21-41(33)45;/h4-11,14-21,24-27,42-43H,1-3,12-13,22-23H2;1H/p+1.
What are the key properties of 6-[7-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)heptyl]benzo[i]phenanthridin-6-ium-12-amine bromide?
6-[7-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)heptyl]benzo[i]phenanthridin-6-ium-12-amine bromide has a molecular weight of 666.69 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)heptyl]benzo[i]phenanthridin-6-ium-12-amine bromide is sourced from PubChem (CID 54607290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).