2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-4-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide;2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide;2-N,9-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide

C134H104N24O6+6 — CID 172964385

IUPAC2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-4-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide;2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide;2-N,9-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide
SMILESCC[n+]1cccc2cc(/C=N/NC(=O)c3ccc4ccc5ccc(C(=O)N/N=C/c6ccc7c(ccc[n+]7CC)c6)nc5c4n3)ccc21.O=C(N/N=C/c1cc[n+](Cc2ccccc2)c2ccccc12)c1ccc2ccc3ccc(C(=O)N/N=C/c4cc[n+](Cc5ccccc5)c5ccccc45)nc3c2n1.O=C(N/N=C/c1ccc2c(ccc[n+]2Cc2ccccc2)c1)c1ccc2ccc3ccc(C(=O)N/N=C/c4ccc5c(ccc[n+]5Cc5ccccc5)c4)nc3c2n1
InChIInChI=1S/2C48H34N8O2.C38H30N8O2/c57-47(53-49-29-37-25-27-55(31-33-11-3-1-4-12-33)43-17-9-7-15-39(37)43)41-23-21-35-19-20-36-22-24-42(52-46(36)45(35)51-41)48(58)54-50-30-38-26-28-56(32-34-13-5-2-6-14-34)44-18-10-8-16-40(38)44;57-47(53-49-29-35-15-23-43-39(27-35)13-7-25-55(43)31-33-9-3-1-4-10-33)41-21-19-37-17-18-38-20-22-42(52-46(38)45(37)51-41)48(58)54-50-30-36-16-24-44-40(28-36)14-8-26-56(44)32-34-11-5-2-6-12-34;1-3-45-19-5-7-29-21-25(9-17-33(29)45)23-39-43-37(47)31-15-13-27-11-12-28-14-16-32(42-36(28)35(27)41-31)38(48)44-40-24-26-10-18-34-30(22-26)8-6-20-46(34)4-2/h2*1-30H,31-32H2;5-24H,3-4H2,1-2H3/p+6/b;49-29+,50-30+;39-23+,40-24+
InChIKeyFEDCDONSGRSQHP-UBAVURKZSA-T
MW2146.47 g/mol
LogP19.81
Rot. Bonds28

About 2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-4-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide;2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide;2-N,9-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide

2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-4-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide;2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide;2-N,9-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide (PubChem CID 172964385) has the molecular formula C134H104N24O6+6 and a molecular weight of 2146.47 g/mol. Its IUPAC name is 2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-4-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide;2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide;2-N,9-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide.

Molecular Properties

Compound Name2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-4-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide;2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide;2-N,9-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide
PubChem CID172964385
Molecular FormulaC134H104N24O6+6
Molecular Weight2146.47 g/mol
Exact Mass2144.85
IUPAC Name2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-4-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide;2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide;2-N,9-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide
SMILESCC[n+]1cccc2cc(/C=N/NC(=O)c3ccc4ccc5ccc(C(=O)N/N=C/c6ccc7c(ccc[n+]7CC)c6)nc5c4n3)ccc21.O=C(N/N=C/c1cc[n+](Cc2ccccc2)c2ccccc12)c1ccc2ccc3ccc(C(=O)N/N=C/c4cc[n+](Cc5ccccc5)c5ccccc45)nc3c2n1.O=C(N/N=C/c1ccc2c(ccc[n+]2Cc2ccccc2)c1)c1ccc2ccc3ccc(C(=O)N/N=C/c4ccc5c(ccc[n+]5Cc5ccccc5)c4)nc3c2n1
InChIInChI=1S/2C48H34N8O2.C38H30N8O2/c57-47(53-49-29-37-25-27-55(31-33-11-3-1-4-12-33)43-17-9-7-15-39(37)43)41-23-21-35-19-20-36-22-24-42(52-46(36)45(35)51-41)48(58)54-50-30-38-26-28-56(32-34-13-5-2-6-14-34)44-18-10-8-16-40(38)44;57-47(53-49-29-35-15-23-43-39(27-35)13-7-25-55(43)31-33-9-3-1-4-10-33)41-21-19-37-17-18-38-20-22-42(52-46(38)45(37)51-41)48(58)54-50-30-36-16-24-44-40(28-36)14-8-26-56(44)32-34-11-5-2-6-12-34;1-3-45-19-5-7-29-21-25(9-17-33(29)45)23-39-43-37(47)31-15-13-27-11-12-28-14-16-32(42-36(28)35(27)41-31)38(48)44-40-24-26-10-18-34-30(22-26)8-6-20-46(34)4-2/h2*1-30H,31-32H2;5-24H,3-4H2,1-2H3/p+6/b;49-29+,50-30+;39-23+,40-24+
InChIKeyFEDCDONSGRSQHP-UBAVURKZSA-T
XLogP19.81
TPSA349.38 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002146.47
LogP ≤ 519.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-4-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide;2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide;2-N,9-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide with MolForge

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Related Compounds

4-N,6-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]pyrimidine-4,6-dicarboxamide
CID 155564981
N-[(2-hydroxynaphthalen-1-yl)methylideneamino]quinoline-2-carboxamide
CID 3710730
methyl 1-benzylquinolin-1-ium-4-carboxylate
CID 134821073
N-[(4-ethylphenyl)methylideneamino]naphthalene-1-carboxamide
CID 4249042
N-[(5-bromo-2-ethoxyphenyl)methylideneamino]quinoline-2-carboxamide
CID 1237546
N-[(Z)-naphthalen-1-ylmethylideneamino]benzamide
CID 5397614
3-methyl-N-[(Z)-naphthalen-2-ylmethylideneamino]benzamide
CID 5407114
3,4,5-trimethoxy-N-[(E)-naphthalen-2-ylmethylideneamino]benzamide
CID 6910456
1-benzyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride
CID 136632835
N-[(Z)-naphthalen-1-ylmethylideneamino]-2-phenylacetamide
CID 5407611
ethyl N-[(Z)-naphthalen-2-ylmethylideneamino]carbamate
CID 5401750
N-[(Z)-(2-octoxyphenyl)methylideneamino]quinoline-2-carboxamide
CID 9499718

Frequently Asked Questions

What is the IUPAC name of 2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-4-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide;2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide;2-N,9-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide?
The IUPAC name of 2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-4-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide;2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide;2-N,9-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide (CID 172964385) is 2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-4-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide;2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide;2-N,9-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide.
What is the SMILES notation for 2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-4-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide;2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide;2-N,9-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide?
The canonical SMILES for 2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-4-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide;2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide;2-N,9-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide is CC[n+]1cccc2cc(/C=N/NC(=O)c3ccc4ccc5ccc(C(=O)N/N=C/c6ccc7c(ccc[n+]7CC)c6)nc5c4n3)ccc21.O=C(N/N=C/c1cc[n+](Cc2ccccc2)c2ccccc12)c1ccc2ccc3ccc(C(=O)N/N=C/c4cc[n+](Cc5ccccc5)c5ccccc45)nc3c2n1.O=C(N/N=C/c1ccc2c(ccc[n+]2Cc2ccccc2)c1)c1ccc2ccc3ccc(C(=O)N/N=C/c4ccc5c(ccc[n+]5Cc5ccccc5)c4)nc3c2n1.
What is the InChIKey of 2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-4-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide;2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide;2-N,9-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide?
The InChIKey is FEDCDONSGRSQHP-UBAVURKZSA-T. The full InChI is InChI=1S/2C48H34N8O2.C38H30N8O2/c57-47(53-49-29-37-25-27-55(31-33-11-3-1-4-12-33)43-17-9-7-15-39(37)43)41-23-21-35-19-20-36-22-24-42(52-46(36)45(35)51-41)48(58)54-50-30-38-26-28-56(32-34-13-5-2-6-14-34)44-18-10-8-16-40(38)44;57-47(53-49-29-35-15-23-43-39(27-35)13-7-25-55(43)31-33-9-3-1-4-10-33)41-21-19-37-17-18-38-20-22-42(52-46(38)45(37)51-41)48(58)54-50-30-36-16-24-44-40(28-36)14-8-26-56(44)32-34-11-5-2-6-12-34;1-3-45-19-5-7-29-21-25(9-17-33(29)45)23-39-43-37(47)31-15-13-27-11-12-28-14-16-32(42-36(28)35(27)41-31)38(48)44-40-24-26-10-18-34-30(22-26)8-6-20-46(34)4-2/h2*1-30H,31-32H2;5-24H,3-4H2,1-2H3/p+6/b;49-29+,50-30+;39-23+,40-24+.
What are the key properties of 2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-4-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide;2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide;2-N,9-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide?
2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-4-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide;2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide;2-N,9-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide has a molecular weight of 2146.47 g/mol, XLogP of 19.81, 28 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-4-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide;2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide;2-N,9-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide is sourced from PubChem (CID 172964385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).