4,7-bis(3-carbamimidamidopropylamino)-2-N,9-N-bis(1-methylquinolin-1-ium-3-yl)-1,10-phenanthroline-2,9-dicarboxamide

C42H46N14O2+2 — CID 136807979

IUPAC4,7-bis(3-carbamimidamidopropylamino)-2-N,9-N-bis(1-methylquinolin-1-ium-3-yl)-1,10-phenanthroline-2,9-dicarboxamide
SMILES[H]/N=C(\N)NCCCNc1cc(C(=O)Nc2cc3ccccc3[n+](C)c2)nc2c1ccc1c(NCCCN/C(N)=N/[H])cc(C(=O)Nc3cc4ccccc4[n+](C)c3)nc12
InChIInChI=1S/C42H44N14O2/c1-55-23-27(19-25-9-3-5-11-35(25)55)51-39(57)33-21-31(47-15-7-17-49-41(43)44)29-13-14-30-32(48-16-8-18-50-42(45)46)22-34(54-38(30)37(29)53-33)40(58)52-28-20-26-10-4-6-12-36(26)56(2)24-28/h3-6,9-14,19-24H,7-8,15-18H2,1-2H3,(H10-2,43,44,45,46,47,48,49,50,51,52,53,54,57,58)/p+2
InChIKeySODAXSSUOZANFT-UHFFFAOYSA-P
MW778.93 g/mol
LogP3.81
Rot. Bonds14

About 4,7-bis(3-carbamimidamidopropylamino)-2-N,9-N-bis(1-methylquinolin-1-ium-3-yl)-1,10-phenanthroline-2,9-dicarboxamide

4,7-bis(3-carbamimidamidopropylamino)-2-N,9-N-bis(1-methylquinolin-1-ium-3-yl)-1,10-phenanthroline-2,9-dicarboxamide (PubChem CID 136807979) has the molecular formula C42H46N14O2+2 and a molecular weight of 778.93 g/mol. Its IUPAC name is 4,7-bis(3-carbamimidamidopropylamino)-2-N,9-N-bis(1-methylquinolin-1-ium-3-yl)-1,10-phenanthroline-2,9-dicarboxamide.

Molecular Properties

Compound Name4,7-bis(3-carbamimidamidopropylamino)-2-N,9-N-bis(1-methylquinolin-1-ium-3-yl)-1,10-phenanthroline-2,9-dicarboxamide
PubChem CID136807979
Molecular FormulaC42H46N14O2+2
Molecular Weight778.93 g/mol
Exact Mass778.39
IUPAC Name4,7-bis(3-carbamimidamidopropylamino)-2-N,9-N-bis(1-methylquinolin-1-ium-3-yl)-1,10-phenanthroline-2,9-dicarboxamide
SMILES[H]/N=C(\N)NCCCNc1cc(C(=O)Nc2cc3ccccc3[n+](C)c2)nc2c1ccc1c(NCCCN/C(N)=N/[H])cc(C(=O)Nc3cc4ccccc4[n+](C)c3)nc12
InChIInChI=1S/C42H44N14O2/c1-55-23-27(19-25-9-3-5-11-35(25)55)51-39(57)33-21-31(47-15-7-17-49-41(43)44)29-13-14-30-32(48-16-8-18-50-42(45)46)22-34(54-38(30)37(29)53-33)40(58)52-28-20-26-10-4-6-12-36(26)56(2)24-28/h3-6,9-14,19-24H,7-8,15-18H2,1-2H3,(H10-2,43,44,45,46,47,48,49,50,51,52,53,54,57,58)/p+2
InChIKeySODAXSSUOZANFT-UHFFFAOYSA-P
XLogP3.81
TPSA239.60 Ų
H-Bond Donors10
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.93
LogP ≤ 53.81
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4,7-bis(butylamino)-2-N,9-N-bis(1-methylquinolin-1-ium-6-yl)-1,10-phenanthroline-2,9-dicarboxamide
CID 142473283
ethane;(6Z)-6-[(3Z)-3-ethylidene-6-[(1-methylquinolin-1-ium-3-yl)carbamoyl]-2-pyridinylidene]-5-methylidene-N-(1-methylquinolin-1-ium-3-yl)pyridine-2-carboxamide
CID 177223410
2-(butylamino)-6-methyl-N-phenylpyrimidine-4-carboxamide
CID 109320503
[4-[[5-bromo-9-[(1-methylquinolin-1-ium-6-yl)carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]-2-ethenylphenyl]-methyl-methylideneazanium
CID 142473301
N-[4-[2-(3-anilinopropylamino)-2-oxoethyl]phenyl]-1-benzofuran-2-carboxamide
CID 56586618
2-methyl-N-phenyl-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109373529
4-(ethylamino)-N-(2-methylsulfanylethyl)quinoline-2-carboxamide
CID 63963158
4-carbamimidoyl-N-(9-ethylcarbazol-2-yl)benzamide
CID 143165721
4-[(2-methylquinolin-4-yl)amino]butanoic acid
CID 43419953
N-(1-methylquinolin-1-ium-6-yl)acetamide
CID 66522945
N-(2-ethoxyethyl)-4-(ethylamino)quinoline-2-carboxamide
CID 63377460
6-[3-(dimethylamino)propylamino]-2-methyl-N-phenylpyrimidine-4-carboxamide
CID 109366614

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(3-carbamimidamidopropylamino)-2-N,9-N-bis(1-methylquinolin-1-ium-3-yl)-1,10-phenanthroline-2,9-dicarboxamide?
The IUPAC name of 4,7-bis(3-carbamimidamidopropylamino)-2-N,9-N-bis(1-methylquinolin-1-ium-3-yl)-1,10-phenanthroline-2,9-dicarboxamide (CID 136807979) is 4,7-bis(3-carbamimidamidopropylamino)-2-N,9-N-bis(1-methylquinolin-1-ium-3-yl)-1,10-phenanthroline-2,9-dicarboxamide.
What is the SMILES notation for 4,7-bis(3-carbamimidamidopropylamino)-2-N,9-N-bis(1-methylquinolin-1-ium-3-yl)-1,10-phenanthroline-2,9-dicarboxamide?
The canonical SMILES for 4,7-bis(3-carbamimidamidopropylamino)-2-N,9-N-bis(1-methylquinolin-1-ium-3-yl)-1,10-phenanthroline-2,9-dicarboxamide is [H]/N=C(\N)NCCCNc1cc(C(=O)Nc2cc3ccccc3[n+](C)c2)nc2c1ccc1c(NCCCN/C(N)=N/[H])cc(C(=O)Nc3cc4ccccc4[n+](C)c3)nc12.
What is the InChIKey of 4,7-bis(3-carbamimidamidopropylamino)-2-N,9-N-bis(1-methylquinolin-1-ium-3-yl)-1,10-phenanthroline-2,9-dicarboxamide?
The InChIKey is SODAXSSUOZANFT-UHFFFAOYSA-P. The full InChI is InChI=1S/C42H44N14O2/c1-55-23-27(19-25-9-3-5-11-35(25)55)51-39(57)33-21-31(47-15-7-17-49-41(43)44)29-13-14-30-32(48-16-8-18-50-42(45)46)22-34(54-38(30)37(29)53-33)40(58)52-28-20-26-10-4-6-12-36(26)56(2)24-28/h3-6,9-14,19-24H,7-8,15-18H2,1-2H3,(H10-2,43,44,45,46,47,48,49,50,51,52,53,54,57,58)/p+2.
What are the key properties of 4,7-bis(3-carbamimidamidopropylamino)-2-N,9-N-bis(1-methylquinolin-1-ium-3-yl)-1,10-phenanthroline-2,9-dicarboxamide?
4,7-bis(3-carbamimidamidopropylamino)-2-N,9-N-bis(1-methylquinolin-1-ium-3-yl)-1,10-phenanthroline-2,9-dicarboxamide has a molecular weight of 778.93 g/mol, XLogP of 3.81, 14 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(3-carbamimidamidopropylamino)-2-N,9-N-bis(1-methylquinolin-1-ium-3-yl)-1,10-phenanthroline-2,9-dicarboxamide is sourced from PubChem (CID 136807979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).