6-phenyl-5-[5-[5-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-1-yl]pentyl]phenanthridin-5-ium-3,8-diamine

C41H43N8+ — CID 11490695

IUPAC6-phenyl-5-[5-[5-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-1-yl]pentyl]phenanthridin-5-ium-3,8-diamine
SMILESNc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCn1nncc1CCNc1c3c(nc4ccccc14)CCCC3)c1cc(N)ccc21
InChIInChI=1S/C41H42N8/c42-29-17-19-32-33-20-18-30(43)26-39(33)48(41(36(32)25-29)28-11-3-1-4-12-28)23-9-2-10-24-49-31(27-45-47-49)21-22-44-40-34-13-5-7-15-37(34)46-38-16-8-6-14-35(38)40/h1,3-5,7,11-13,15,17-20,25-27,43H,2,6,8-10,14,16,21-24,42H2,(H,44,46)/p+1
InChIKeyAQHBLKJGYNBBHA-UHFFFAOYSA-O
MW647.85 g/mol
LogP7.66
Rot. Bonds11

About 6-phenyl-5-[5-[5-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-1-yl]pentyl]phenanthridin-5-ium-3,8-diamine

6-phenyl-5-[5-[5-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-1-yl]pentyl]phenanthridin-5-ium-3,8-diamine (PubChem CID 11490695) has the molecular formula C41H43N8+ and a molecular weight of 647.85 g/mol. Its IUPAC name is 6-phenyl-5-[5-[5-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-1-yl]pentyl]phenanthridin-5-ium-3,8-diamine.

Molecular Properties

Compound Name6-phenyl-5-[5-[5-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-1-yl]pentyl]phenanthridin-5-ium-3,8-diamine
PubChem CID11490695
Molecular FormulaC41H43N8+
Molecular Weight647.85 g/mol
Exact Mass647.36
IUPAC Name6-phenyl-5-[5-[5-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-1-yl]pentyl]phenanthridin-5-ium-3,8-diamine
SMILESNc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCn1nncc1CCNc1c3c(nc4ccccc14)CCCC3)c1cc(N)ccc21
InChIInChI=1S/C41H42N8/c42-29-17-19-32-33-20-18-30(43)26-39(33)48(41(36(32)25-29)28-11-3-1-4-12-28)23-9-2-10-24-49-31(27-45-47-49)21-22-44-40-34-13-5-7-15-37(34)46-38-16-8-6-14-35(38)40/h1,3-5,7,11-13,15,17-20,25-27,43H,2,6,8-10,14,16,21-24,42H2,(H,44,46)/p+1
InChIKeyAQHBLKJGYNBBHA-UHFFFAOYSA-O
XLogP7.66
TPSA111.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.85
LogP ≤ 57.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-phenyl-5-[5-[5-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-1-yl]pentyl]phenanthridin-5-ium-3,8-diamine?
The IUPAC name of 6-phenyl-5-[5-[5-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-1-yl]pentyl]phenanthridin-5-ium-3,8-diamine (CID 11490695) is 6-phenyl-5-[5-[5-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-1-yl]pentyl]phenanthridin-5-ium-3,8-diamine.
What is the SMILES notation for 6-phenyl-5-[5-[5-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-1-yl]pentyl]phenanthridin-5-ium-3,8-diamine?
The canonical SMILES for 6-phenyl-5-[5-[5-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-1-yl]pentyl]phenanthridin-5-ium-3,8-diamine is Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCn1nncc1CCNc1c3c(nc4ccccc14)CCCC3)c1cc(N)ccc21.
What is the InChIKey of 6-phenyl-5-[5-[5-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-1-yl]pentyl]phenanthridin-5-ium-3,8-diamine?
The InChIKey is AQHBLKJGYNBBHA-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H42N8/c42-29-17-19-32-33-20-18-30(43)26-39(33)48(41(36(32)25-29)28-11-3-1-4-12-28)23-9-2-10-24-49-31(27-45-47-49)21-22-44-40-34-13-5-7-15-37(34)46-38-16-8-6-14-35(38)40/h1,3-5,7,11-13,15,17-20,25-27,43H,2,6,8-10,14,16,21-24,42H2,(H,44,46)/p+1.
What are the key properties of 6-phenyl-5-[5-[5-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-1-yl]pentyl]phenanthridin-5-ium-3,8-diamine?
6-phenyl-5-[5-[5-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-1-yl]pentyl]phenanthridin-5-ium-3,8-diamine has a molecular weight of 647.85 g/mol, XLogP of 7.66, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-5-[5-[5-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-1-yl]pentyl]phenanthridin-5-ium-3,8-diamine is sourced from PubChem (CID 11490695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).