2-N,9-N-bis[2-[acridin-9-ylmethyl(methyl)amino]ethyl]-2-N,9-N-dimethyl-1,10-phenanthroline-2,9-dicarboxamide

C50H46N8O2 — CID 11343304

IUPAC2-N,9-N-bis[2-[acridin-9-ylmethyl(methyl)amino]ethyl]-2-N,9-N-dimethyl-1,10-phenanthroline-2,9-dicarboxamide
SMILESCN(CCN(C)C(=O)c1ccc2ccc3ccc(C(=O)N(C)CCN(C)Cc4c5ccccc5nc5ccccc45)nc3c2n1)Cc1c2ccccc2nc2ccccc12
InChIInChI=1S/C50H46N8O2/c1-55(31-39-35-13-5-9-17-41(35)51-42-18-10-6-14-36(39)42)27-29-57(3)49(59)45-25-23-33-21-22-34-24-26-46(54-48(34)47(33)53-45)50(60)58(4)30-28-56(2)32-40-37-15-7-11-19-43(37)52-44-20-12-8-16-38(40)44/h5-26H,27-32H2,1-4H3
InChIKeyKIXSWRVBKIQZRW-UHFFFAOYSA-N
MW790.97 g/mol
LogP8.59
Rot. Bonds12

About 2-N,9-N-bis[2-[acridin-9-ylmethyl(methyl)amino]ethyl]-2-N,9-N-dimethyl-1,10-phenanthroline-2,9-dicarboxamide

2-N,9-N-bis[2-[acridin-9-ylmethyl(methyl)amino]ethyl]-2-N,9-N-dimethyl-1,10-phenanthroline-2,9-dicarboxamide (PubChem CID 11343304) has the molecular formula C50H46N8O2 and a molecular weight of 790.97 g/mol. Its IUPAC name is 2-N,9-N-bis[2-[acridin-9-ylmethyl(methyl)amino]ethyl]-2-N,9-N-dimethyl-1,10-phenanthroline-2,9-dicarboxamide.

Molecular Properties

Compound Name2-N,9-N-bis[2-[acridin-9-ylmethyl(methyl)amino]ethyl]-2-N,9-N-dimethyl-1,10-phenanthroline-2,9-dicarboxamide
PubChem CID11343304
Molecular FormulaC50H46N8O2
Molecular Weight790.97 g/mol
Exact Mass790.37
IUPAC Name2-N,9-N-bis[2-[acridin-9-ylmethyl(methyl)amino]ethyl]-2-N,9-N-dimethyl-1,10-phenanthroline-2,9-dicarboxamide
SMILESCN(CCN(C)C(=O)c1ccc2ccc3ccc(C(=O)N(C)CCN(C)Cc4c5ccccc5nc5ccccc45)nc3c2n1)Cc1c2ccccc2nc2ccccc12
InChIInChI=1S/C50H46N8O2/c1-55(31-39-35-13-5-9-17-41(35)51-42-18-10-6-14-36(39)42)27-29-57(3)49(59)45-25-23-33-21-22-34-24-26-46(54-48(34)47(33)53-45)50(60)58(4)30-28-56(2)32-40-37-15-7-11-19-43(37)52-44-20-12-8-16-38(40)44/h5-26H,27-32H2,1-4H3
InChIKeyKIXSWRVBKIQZRW-UHFFFAOYSA-N
XLogP8.59
TPSA98.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.97
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N,9-N-bis[2-[acridin-9-ylmethyl(methyl)amino]ethyl]-2-N,9-N-dimethyl-1,10-phenanthroline-2,9-dicarboxamide?
The IUPAC name of 2-N,9-N-bis[2-[acridin-9-ylmethyl(methyl)amino]ethyl]-2-N,9-N-dimethyl-1,10-phenanthroline-2,9-dicarboxamide (CID 11343304) is 2-N,9-N-bis[2-[acridin-9-ylmethyl(methyl)amino]ethyl]-2-N,9-N-dimethyl-1,10-phenanthroline-2,9-dicarboxamide.
What is the SMILES notation for 2-N,9-N-bis[2-[acridin-9-ylmethyl(methyl)amino]ethyl]-2-N,9-N-dimethyl-1,10-phenanthroline-2,9-dicarboxamide?
The canonical SMILES for 2-N,9-N-bis[2-[acridin-9-ylmethyl(methyl)amino]ethyl]-2-N,9-N-dimethyl-1,10-phenanthroline-2,9-dicarboxamide is CN(CCN(C)C(=O)c1ccc2ccc3ccc(C(=O)N(C)CCN(C)Cc4c5ccccc5nc5ccccc45)nc3c2n1)Cc1c2ccccc2nc2ccccc12.
What is the InChIKey of 2-N,9-N-bis[2-[acridin-9-ylmethyl(methyl)amino]ethyl]-2-N,9-N-dimethyl-1,10-phenanthroline-2,9-dicarboxamide?
The InChIKey is KIXSWRVBKIQZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46N8O2/c1-55(31-39-35-13-5-9-17-41(35)51-42-18-10-6-14-36(39)42)27-29-57(3)49(59)45-25-23-33-21-22-34-24-26-46(54-48(34)47(33)53-45)50(60)58(4)30-28-56(2)32-40-37-15-7-11-19-43(37)52-44-20-12-8-16-38(40)44/h5-26H,27-32H2,1-4H3.
What are the key properties of 2-N,9-N-bis[2-[acridin-9-ylmethyl(methyl)amino]ethyl]-2-N,9-N-dimethyl-1,10-phenanthroline-2,9-dicarboxamide?
2-N,9-N-bis[2-[acridin-9-ylmethyl(methyl)amino]ethyl]-2-N,9-N-dimethyl-1,10-phenanthroline-2,9-dicarboxamide has a molecular weight of 790.97 g/mol, XLogP of 8.59, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,9-N-bis[2-[acridin-9-ylmethyl(methyl)amino]ethyl]-2-N,9-N-dimethyl-1,10-phenanthroline-2,9-dicarboxamide is sourced from PubChem (CID 11343304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).