2-(5-hexylsulfanyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isoquinolin-2-ium

C26H29N5O4S — CID 10791729

IUPAC2-(5-hexylsulfanyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isoquinolin-2-ium
SMILESCCCCCCSc1nnc(-[n+]2c(C)cc3cc(OC)c(OC)cc3c2-c2ccc([N+](=O)[O-])cc2)[n-]1
InChIInChI=1S/C26H29N5O4S/c1-5-6-7-8-13-36-26-27-25(28-29-26)30-17(2)14-19-15-22(34-3)23(35-4)16-21(19)24(30)18-9-11-20(12-10-18)31(32)33/h9-12,14-16H,5-8,13H2,1-4H3
InChIKeySXPKAGVMSDGMFA-UHFFFAOYSA-N
MW507.62 g/mol
LogP5.44
Rot. Bonds11

About 2-(5-hexylsulfanyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isoquinolin-2-ium

2-(5-hexylsulfanyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isoquinolin-2-ium (PubChem CID 10791729) has the molecular formula C26H29N5O4S and a molecular weight of 507.62 g/mol. Its IUPAC name is 2-(5-hexylsulfanyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isoquinolin-2-ium.

Molecular Properties

Compound Name2-(5-hexylsulfanyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isoquinolin-2-ium
PubChem CID10791729
Molecular FormulaC26H29N5O4S
Molecular Weight507.62 g/mol
Exact Mass507.19
IUPAC Name2-(5-hexylsulfanyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isoquinolin-2-ium
SMILESCCCCCCSc1nnc(-[n+]2c(C)cc3cc(OC)c(OC)cc3c2-c2ccc([N+](=O)[O-])cc2)[n-]1
InChIInChI=1S/C26H29N5O4S/c1-5-6-7-8-13-36-26-27-25(28-29-26)30-17(2)14-19-15-22(34-3)23(35-4)16-21(19)24(30)18-9-11-20(12-10-18)31(32)33/h9-12,14-16H,5-8,13H2,1-4H3
InChIKeySXPKAGVMSDGMFA-UHFFFAOYSA-N
XLogP5.44
TPSA105.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.62
LogP ≤ 55.44
H-Bond Donors ≤ 50
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6,7-dimethoxy-3-methyl-2-(3-nitrophenyl)-1-(4-propan-2-ylphenyl)isoquinolin-2-ium chloride
CID 11397441
1-hexylsulfanyl-4-nitrobenzene
CID 13010697
1-dodecylsulfanyl-4-nitrobenzene
CID 13010698
6,7-dimethoxy-2-[(4-nitrophenyl)methylsulfanyl]-3-octylquinazolin-4-imine
CID 5125632
6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isochromenylium
CID 14502433
1-butylsulfanyl-4-nitrobenzene
CID 12617397
2-(4-nitrophenyl)-5-(3,4,5-tridodecoxyphenyl)-1,3,4-oxadiazole
CID 42612577
6-(4-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)benzotriazole
CID 162717000
1,2-dimethoxy-4-(2-methyl-1-octylsulfanylpropyl)-5-nitrobenzene
CID 167473228
3-(4-methoxy-3-pentylsulfanylphenyl)-N-[2-(4-nitrophenyl)ethyl]prop-2-enamide
CID 54498310
3-(4-methoxyphenyl)-4-methyl-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,2,4-triazole
CID 60529493
4-methoxy-1-methyl-7-nitro-3-octoxyquinolin-2-one
CID 23300561

Frequently Asked Questions

What is the IUPAC name of 2-(5-hexylsulfanyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isoquinolin-2-ium?
The IUPAC name of 2-(5-hexylsulfanyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isoquinolin-2-ium (CID 10791729) is 2-(5-hexylsulfanyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isoquinolin-2-ium.
What is the SMILES notation for 2-(5-hexylsulfanyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isoquinolin-2-ium?
The canonical SMILES for 2-(5-hexylsulfanyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isoquinolin-2-ium is CCCCCCSc1nnc(-[n+]2c(C)cc3cc(OC)c(OC)cc3c2-c2ccc([N+](=O)[O-])cc2)[n-]1.
What is the InChIKey of 2-(5-hexylsulfanyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isoquinolin-2-ium?
The InChIKey is SXPKAGVMSDGMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4S/c1-5-6-7-8-13-36-26-27-25(28-29-26)30-17(2)14-19-15-22(34-3)23(35-4)16-21(19)24(30)18-9-11-20(12-10-18)31(32)33/h9-12,14-16H,5-8,13H2,1-4H3.
What are the key properties of 2-(5-hexylsulfanyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isoquinolin-2-ium?
2-(5-hexylsulfanyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isoquinolin-2-ium has a molecular weight of 507.62 g/mol, XLogP of 5.44, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hexylsulfanyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isoquinolin-2-ium is sourced from PubChem (CID 10791729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).