4,7-bis(butylamino)-2-N,9-N-bis(1-methylquinolin-1-ium-6-yl)-1,10-phenanthroline-2,9-dicarboxamide

C42H44N8O2+2 — CID 142473283

IUPAC4,7-bis(butylamino)-2-N,9-N-bis(1-methylquinolin-1-ium-6-yl)-1,10-phenanthroline-2,9-dicarboxamide
SMILESCCCCNc1cc(C(=O)Nc2ccc3c(ccc[n+]3C)c2)nc2c1ccc1c(NCCCC)cc(C(=O)Nc3ccc4c(ccc[n+]4C)c3)nc12
InChIInChI=1S/C42H42N8O2/c1-5-7-19-43-33-25-35(41(51)45-29-13-17-37-27(23-29)11-9-21-49(37)3)47-39-31(33)15-16-32-34(44-20-8-6-2)26-36(48-40(32)39)42(52)46-30-14-18-38-28(24-30)12-10-22-50(38)4/h9-18,21-26H,5-8,19-20H2,1-4H3,(H2-2,43,44,45,46,47,48,51,52)/p+2
InChIKeyCKOSYGBDMFQZIQ-UHFFFAOYSA-P
MW692.87 g/mol
LogP7.67
Rot. Bonds12

About 4,7-bis(butylamino)-2-N,9-N-bis(1-methylquinolin-1-ium-6-yl)-1,10-phenanthroline-2,9-dicarboxamide

4,7-bis(butylamino)-2-N,9-N-bis(1-methylquinolin-1-ium-6-yl)-1,10-phenanthroline-2,9-dicarboxamide (PubChem CID 142473283) has the molecular formula C42H44N8O2+2 and a molecular weight of 692.87 g/mol. Its IUPAC name is 4,7-bis(butylamino)-2-N,9-N-bis(1-methylquinolin-1-ium-6-yl)-1,10-phenanthroline-2,9-dicarboxamide.

Molecular Properties

Compound Name4,7-bis(butylamino)-2-N,9-N-bis(1-methylquinolin-1-ium-6-yl)-1,10-phenanthroline-2,9-dicarboxamide
PubChem CID142473283
Molecular FormulaC42H44N8O2+2
Molecular Weight692.87 g/mol
Exact Mass692.36
IUPAC Name4,7-bis(butylamino)-2-N,9-N-bis(1-methylquinolin-1-ium-6-yl)-1,10-phenanthroline-2,9-dicarboxamide
SMILESCCCCNc1cc(C(=O)Nc2ccc3c(ccc[n+]3C)c2)nc2c1ccc1c(NCCCC)cc(C(=O)Nc3ccc4c(ccc[n+]4C)c3)nc12
InChIInChI=1S/C42H42N8O2/c1-5-7-19-43-33-25-35(41(51)45-29-13-17-37-27(23-29)11-9-21-49(37)3)47-39-31(33)15-16-32-34(44-20-8-6-2)26-36(48-40(32)39)42(52)46-30-14-18-38-28(24-30)12-10-22-50(38)4/h9-18,21-26H,5-8,19-20H2,1-4H3,(H2-2,43,44,45,46,47,48,51,52)/p+2
InChIKeyCKOSYGBDMFQZIQ-UHFFFAOYSA-P
XLogP7.67
TPSA115.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.87
LogP ≤ 57.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4,7-bis(3-carbamimidamidopropylamino)-2-N,9-N-bis(1-methylquinolin-1-ium-3-yl)-1,10-phenanthroline-2,9-dicarboxamide
CID 136807979
N-(1-methylquinolin-1-ium-6-yl)acetamide
CID 66522945
[4-[[5-bromo-9-[(1-methylquinolin-1-ium-6-yl)carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]-2-ethenylphenyl]-methyl-methylideneazanium
CID 142473301
N-(1-methylquinolin-1-ium-6-yl)-4-[3-[(1-methylquinolin-1-ium-6-yl)amino]-3-oxoprop-1-en-2-yl]benzamide
CID 20839923
2-N,5-N-bis(1-butylquinolin-1-ium-6-yl)pyridine-2,5-dicarboxamide;bis(4-methylbenzenesulfonate)
CID 21127283
2-(butylamino)-6-methyl-N-phenylpyrimidine-4-carboxamide
CID 109320503
5-(butylamino)-N-quinolin-8-ylpyridine-2-carboxamide
CID 109180980
6-(butylamino)-N-(4-chlorophenyl)-2-methylpyrimidine-4-carboxamide
CID 109361659
methyl 3-[[6-(butylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109361689
N-(3,4-difluorophenyl)-2-methyl-6-(pentylamino)pyrimidine-4-carboxamide
CID 112846806
2-(butylamino)-N-(4-tert-butylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109320526
N-(4-bromophenyl)-6-(butylamino)-2-methylpyrimidine-4-carboxamide
CID 109361668

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(butylamino)-2-N,9-N-bis(1-methylquinolin-1-ium-6-yl)-1,10-phenanthroline-2,9-dicarboxamide?
The IUPAC name of 4,7-bis(butylamino)-2-N,9-N-bis(1-methylquinolin-1-ium-6-yl)-1,10-phenanthroline-2,9-dicarboxamide (CID 142473283) is 4,7-bis(butylamino)-2-N,9-N-bis(1-methylquinolin-1-ium-6-yl)-1,10-phenanthroline-2,9-dicarboxamide.
What is the SMILES notation for 4,7-bis(butylamino)-2-N,9-N-bis(1-methylquinolin-1-ium-6-yl)-1,10-phenanthroline-2,9-dicarboxamide?
The canonical SMILES for 4,7-bis(butylamino)-2-N,9-N-bis(1-methylquinolin-1-ium-6-yl)-1,10-phenanthroline-2,9-dicarboxamide is CCCCNc1cc(C(=O)Nc2ccc3c(ccc[n+]3C)c2)nc2c1ccc1c(NCCCC)cc(C(=O)Nc3ccc4c(ccc[n+]4C)c3)nc12.
What is the InChIKey of 4,7-bis(butylamino)-2-N,9-N-bis(1-methylquinolin-1-ium-6-yl)-1,10-phenanthroline-2,9-dicarboxamide?
The InChIKey is CKOSYGBDMFQZIQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C42H42N8O2/c1-5-7-19-43-33-25-35(41(51)45-29-13-17-37-27(23-29)11-9-21-49(37)3)47-39-31(33)15-16-32-34(44-20-8-6-2)26-36(48-40(32)39)42(52)46-30-14-18-38-28(24-30)12-10-22-50(38)4/h9-18,21-26H,5-8,19-20H2,1-4H3,(H2-2,43,44,45,46,47,48,51,52)/p+2.
What are the key properties of 4,7-bis(butylamino)-2-N,9-N-bis(1-methylquinolin-1-ium-6-yl)-1,10-phenanthroline-2,9-dicarboxamide?
4,7-bis(butylamino)-2-N,9-N-bis(1-methylquinolin-1-ium-6-yl)-1,10-phenanthroline-2,9-dicarboxamide has a molecular weight of 692.87 g/mol, XLogP of 7.67, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(butylamino)-2-N,9-N-bis(1-methylquinolin-1-ium-6-yl)-1,10-phenanthroline-2,9-dicarboxamide is sourced from PubChem (CID 142473283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).