dimethyl-[[5-[2-[[6-[3-methyl-4-(3-methylphenyl)piperazin-4-ium-1-yl]-3-nitro-2-pyridinyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]azanium dichloride

C27H38Cl2N6O3S — CID 110184018

IUPACdimethyl-[[5-[2-[[6-[3-methyl-4-(3-methylphenyl)piperazin-4-ium-1-yl]-3-nitro-2-pyridinyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]azanium dichloride
SMILESCc1cccc([NH+]2CCN(c3ccc([N+](=O)[O-])c(NCCSCc4ccc(C[NH+](C)C)o4)n3)CC2C)c1.[Cl-].[Cl-]
InChIInChI=1S/C27H36N6O3S.2ClH/c1-20-6-5-7-22(16-20)32-14-13-31(17-21(32)2)26-11-10-25(33(34)35)27(29-26)28-12-15-37-19-24-9-8-23(36-24)18-30(3)4;;/h5-11,16,21H,12-15,17-19H2,1-4H3,(H,28,29);2*1H
InChIKeyNCALOTSJSBDGOQ-UHFFFAOYSA-N
MW597.61 g/mol
LogP-3.69
Rot. Bonds11

About dimethyl-[[5-[2-[[6-[3-methyl-4-(3-methylphenyl)piperazin-4-ium-1-yl]-3-nitro-2-pyridinyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]azanium dichloride

dimethyl-[[5-[2-[[6-[3-methyl-4-(3-methylphenyl)piperazin-4-ium-1-yl]-3-nitro-2-pyridinyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]azanium dichloride (PubChem CID 110184018) has the molecular formula C27H38Cl2N6O3S and a molecular weight of 597.61 g/mol. Its IUPAC name is dimethyl-[[5-[2-[[6-[3-methyl-4-(3-methylphenyl)piperazin-4-ium-1-yl]-3-nitro-2-pyridinyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]azanium dichloride.

Molecular Properties

Compound Namedimethyl-[[5-[2-[[6-[3-methyl-4-(3-methylphenyl)piperazin-4-ium-1-yl]-3-nitro-2-pyridinyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]azanium dichloride
PubChem CID110184018
Molecular FormulaC27H38Cl2N6O3S
Molecular Weight597.61 g/mol
Exact Mass596.21
IUPAC Namedimethyl-[[5-[2-[[6-[3-methyl-4-(3-methylphenyl)piperazin-4-ium-1-yl]-3-nitro-2-pyridinyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]azanium dichloride
SMILESCc1cccc([NH+]2CCN(c3ccc([N+](=O)[O-])c(NCCSCc4ccc(C[NH+](C)C)o4)n3)CC2C)c1.[Cl-].[Cl-]
InChIInChI=1S/C27H36N6O3S.2ClH/c1-20-6-5-7-22(16-20)32-14-13-31(17-21(32)2)26-11-10-25(33(34)35)27(29-26)28-12-15-37-19-24-9-8-23(36-24)18-30(3)4;;/h5-11,16,21H,12-15,17-19H2,1-4H3,(H,28,29);2*1H
InChIKeyNCALOTSJSBDGOQ-UHFFFAOYSA-N
XLogP-3.69
TPSA93.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.61
LogP ≤ 5-3.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dimethyl-[[5-[2-[[6-[3-methyl-4-(3-methylphenyl)piperazin-4-ium-1-yl]-3-nitro-2-pyridinyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]azanium dichloride with MolForge

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Related Compounds

N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-[4-(2,6-dimethylphenyl)piperazin-1-yl]-3-nitropyridin-2-amine
CID 110184035
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine
CID 110183836
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-[4-(3,4-dimethylphenyl)piperazin-1-yl]-3-nitropyridin-2-amine
CID 110184031
6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine
CID 110172016
3-nitro-6-pyrrolidin-1-yl-N-(2-quinolin-2-ylsulfanylethyl)pyridin-2-amine
CID 110172970
2-[(3-nitro-6-piperidin-1-yl-2-pyridinyl)amino]ethyl acetate
CID 110173650
N-(2-methylpropyl)-6-morpholin-4-yl-3-nitropyridin-2-amine
CID 83290506
(3S)-3-methyl-1-(5-methyl-2-nitrophenyl)piperazine
CID 104977584
3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-(3-morpholin-4-ylpropyl)-4,6-dinitrobenzene-1,3-diamine
CID 3072508
3-N-[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl]benzene-1,3-diamine
CID 67995022
methyl 1-(6-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylate
CID 80711750
(3S)-1-(5-methyl-2-nitrophenyl)pyrrolidin-3-ol
CID 103748333

Frequently Asked Questions

What is the IUPAC name of dimethyl-[[5-[2-[[6-[3-methyl-4-(3-methylphenyl)piperazin-4-ium-1-yl]-3-nitro-2-pyridinyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]azanium dichloride?
The IUPAC name of dimethyl-[[5-[2-[[6-[3-methyl-4-(3-methylphenyl)piperazin-4-ium-1-yl]-3-nitro-2-pyridinyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]azanium dichloride (CID 110184018) is dimethyl-[[5-[2-[[6-[3-methyl-4-(3-methylphenyl)piperazin-4-ium-1-yl]-3-nitro-2-pyridinyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]azanium dichloride.
What is the SMILES notation for dimethyl-[[5-[2-[[6-[3-methyl-4-(3-methylphenyl)piperazin-4-ium-1-yl]-3-nitro-2-pyridinyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]azanium dichloride?
The canonical SMILES for dimethyl-[[5-[2-[[6-[3-methyl-4-(3-methylphenyl)piperazin-4-ium-1-yl]-3-nitro-2-pyridinyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]azanium dichloride is Cc1cccc([NH+]2CCN(c3ccc([N+](=O)[O-])c(NCCSCc4ccc(C[NH+](C)C)o4)n3)CC2C)c1.[Cl-].[Cl-].
What is the InChIKey of dimethyl-[[5-[2-[[6-[3-methyl-4-(3-methylphenyl)piperazin-4-ium-1-yl]-3-nitro-2-pyridinyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]azanium dichloride?
The InChIKey is NCALOTSJSBDGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O3S.2ClH/c1-20-6-5-7-22(16-20)32-14-13-31(17-21(32)2)26-11-10-25(33(34)35)27(29-26)28-12-15-37-19-24-9-8-23(36-24)18-30(3)4;;/h5-11,16,21H,12-15,17-19H2,1-4H3,(H,28,29);2*1H.
What are the key properties of dimethyl-[[5-[2-[[6-[3-methyl-4-(3-methylphenyl)piperazin-4-ium-1-yl]-3-nitro-2-pyridinyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]azanium dichloride?
dimethyl-[[5-[2-[[6-[3-methyl-4-(3-methylphenyl)piperazin-4-ium-1-yl]-3-nitro-2-pyridinyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]azanium dichloride has a molecular weight of 597.61 g/mol, XLogP of -3.69, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[[5-[2-[[6-[3-methyl-4-(3-methylphenyl)piperazin-4-ium-1-yl]-3-nitro-2-pyridinyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]azanium dichloride is sourced from PubChem (CID 110184018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).