[4-[[5-bromo-9-[(1-methylquinolin-1-ium-6-yl)carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]-2-ethenylphenyl]-methyl-methylideneazanium

C34H27BrN6O2+2 — CID 142473301

IUPAC[4-[[5-bromo-9-[(1-methylquinolin-1-ium-6-yl)carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]-2-ethenylphenyl]-methyl-methylideneazanium
SMILESC=Cc1cc(NC(=O)c2ccc3c(Br)cc4ccc(C(=O)Nc5ccc6c(ccc[n+]6C)c5)nc4c3n2)ccc1[N+](=C)C
InChIInChI=1S/C34H25BrN6O2/c1-5-20-17-23(9-14-29(20)40(2)3)36-34(43)28-13-11-25-26(35)19-22-8-12-27(38-31(22)32(25)39-28)33(42)37-24-10-15-30-21(18-24)7-6-16-41(30)4/h5-19H,1-2H2,3-4H3/p+2
InChIKeyHWAZBZGNHDRWGQ-UHFFFAOYSA-P
MW631.53 g/mol
LogP6.65
Rot. Bonds6

About [4-[[5-bromo-9-[(1-methylquinolin-1-ium-6-yl)carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]-2-ethenylphenyl]-methyl-methylideneazanium

[4-[[5-bromo-9-[(1-methylquinolin-1-ium-6-yl)carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]-2-ethenylphenyl]-methyl-methylideneazanium (PubChem CID 142473301) has the molecular formula C34H27BrN6O2+2 and a molecular weight of 631.53 g/mol. Its IUPAC name is [4-[[5-bromo-9-[(1-methylquinolin-1-ium-6-yl)carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]-2-ethenylphenyl]-methyl-methylideneazanium.

Molecular Properties

Compound Name[4-[[5-bromo-9-[(1-methylquinolin-1-ium-6-yl)carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]-2-ethenylphenyl]-methyl-methylideneazanium
PubChem CID142473301
Molecular FormulaC34H27BrN6O2+2
Molecular Weight631.53 g/mol
Exact Mass630.14
IUPAC Name[4-[[5-bromo-9-[(1-methylquinolin-1-ium-6-yl)carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]-2-ethenylphenyl]-methyl-methylideneazanium
SMILESC=Cc1cc(NC(=O)c2ccc3c(Br)cc4ccc(C(=O)Nc5ccc6c(ccc[n+]6C)c5)nc4c3n2)ccc1[N+](=C)C
InChIInChI=1S/C34H25BrN6O2/c1-5-20-17-23(9-14-29(20)40(2)3)36-34(43)28-13-11-25-26(35)19-22-8-12-27(38-31(22)32(25)39-28)33(42)37-24-10-15-30-21(18-24)7-6-16-41(30)4/h5-19H,1-2H2,3-4H3/p+2
InChIKeyHWAZBZGNHDRWGQ-UHFFFAOYSA-P
XLogP6.65
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.53
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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(butylamino)-2-N,9-N-bis(1-methylquinolin-1-ium-6-yl)-1,10-phenanthroline-2,9-dicarboxamide
CID 142473283
N-(1-methylquinolin-1-ium-6-yl)acetamide
CID 66522945
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
9-N-[5,6-bis(ethenyl)-3-pyridinyl]-4-chloro-2-N-quinolin-3-yl-1,10-phenanthroline-2,9-dicarboxamide
CID 142473302
2-N,7-N-bis(1-methylpyridin-1-ium-3-yl)-1,8-naphthyridine-2,7-dicarboxamide
CID 56957499
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
N-(4-bromo-3-fluorophenyl)quinoline-2-carboxamide
CID 65435460
6-N-(3-bromo-4-methylphenyl)-2-N-prop-2-enylpyridine-2,6-dicarboxamide
CID 109094126
N-(4-chlorophenyl)-8-hydroxyquinoline-2-carboxamide
CID 122182106
8-hydroxy-N-(4-methoxyphenyl)quinoline-2-carboxamide
CID 122182100
7-bromo-8-fluoro-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]quinoline-2-carboxamide
CID 154874334
6-[(3-bromo-4-methylphenyl)carbamoyl]-2-methylpyridine-3-carboxylic acid
CID 63334423

Frequently Asked Questions

What is the IUPAC name of [4-[[5-bromo-9-[(1-methylquinolin-1-ium-6-yl)carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]-2-ethenylphenyl]-methyl-methylideneazanium?
The IUPAC name of [4-[[5-bromo-9-[(1-methylquinolin-1-ium-6-yl)carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]-2-ethenylphenyl]-methyl-methylideneazanium (CID 142473301) is [4-[[5-bromo-9-[(1-methylquinolin-1-ium-6-yl)carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]-2-ethenylphenyl]-methyl-methylideneazanium.
What is the SMILES notation for [4-[[5-bromo-9-[(1-methylquinolin-1-ium-6-yl)carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]-2-ethenylphenyl]-methyl-methylideneazanium?
The canonical SMILES for [4-[[5-bromo-9-[(1-methylquinolin-1-ium-6-yl)carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]-2-ethenylphenyl]-methyl-methylideneazanium is C=Cc1cc(NC(=O)c2ccc3c(Br)cc4ccc(C(=O)Nc5ccc6c(ccc[n+]6C)c5)nc4c3n2)ccc1[N+](=C)C.
What is the InChIKey of [4-[[5-bromo-9-[(1-methylquinolin-1-ium-6-yl)carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]-2-ethenylphenyl]-methyl-methylideneazanium?
The InChIKey is HWAZBZGNHDRWGQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C34H25BrN6O2/c1-5-20-17-23(9-14-29(20)40(2)3)36-34(43)28-13-11-25-26(35)19-22-8-12-27(38-31(22)32(25)39-28)33(42)37-24-10-15-30-21(18-24)7-6-16-41(30)4/h5-19H,1-2H2,3-4H3/p+2.
What are the key properties of [4-[[5-bromo-9-[(1-methylquinolin-1-ium-6-yl)carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]-2-ethenylphenyl]-methyl-methylideneazanium?
[4-[[5-bromo-9-[(1-methylquinolin-1-ium-6-yl)carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]-2-ethenylphenyl]-methyl-methylideneazanium has a molecular weight of 631.53 g/mol, XLogP of 6.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-bromo-9-[(1-methylquinolin-1-ium-6-yl)carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]-2-ethenylphenyl]-methyl-methylideneazanium is sourced from PubChem (CID 142473301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).