2-[3,5-diamino-7-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)heptyl]-6-methylpyrrolo[3,4-c]carbazole-1,3-dione;methanesulfonic acid

C36H38N6O12S2 — CID 18366726

IUPAC2-[3,5-diamino-7-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)heptyl]-6-methylpyrrolo[3,4-c]carbazole-1,3-dione;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.Cn1c2ccccc2c2c3c(ccc21)C(=O)N(CCC(N)CC(N)CCN1C(=O)c2cccc4cc([N+](=O)[O-])cc(c24)C1=O)C3=O
InChIInChI=1S/C34H30N6O6.2CH4O3S/c1-37-26-8-3-2-6-22(26)29-27(37)10-9-24-30(29)34(44)39(32(24)42)14-12-20(36)16-19(35)11-13-38-31(41)23-7-4-5-18-15-21(40(45)46)17-25(28(18)23)33(38)43;2*1-5(2,3)4/h2-10,15,17,19-20H,11-14,16,35-36H2,1H3;2*1H3,(H,2,3,4)
InChIKeyNNTZLWJMBUWZFK-UHFFFAOYSA-N
MW810.86 g/mol
LogP3.12
Rot. Bonds9

About 2-[3,5-diamino-7-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)heptyl]-6-methylpyrrolo[3,4-c]carbazole-1,3-dione;methanesulfonic acid

2-[3,5-diamino-7-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)heptyl]-6-methylpyrrolo[3,4-c]carbazole-1,3-dione;methanesulfonic acid (PubChem CID 18366726) has the molecular formula C36H38N6O12S2 and a molecular weight of 810.86 g/mol. Its IUPAC name is 2-[3,5-diamino-7-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)heptyl]-6-methylpyrrolo[3,4-c]carbazole-1,3-dione;methanesulfonic acid.

Molecular Properties

Compound Name2-[3,5-diamino-7-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)heptyl]-6-methylpyrrolo[3,4-c]carbazole-1,3-dione;methanesulfonic acid
PubChem CID18366726
Molecular FormulaC36H38N6O12S2
Molecular Weight810.86 g/mol
Exact Mass810.20
IUPAC Name2-[3,5-diamino-7-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)heptyl]-6-methylpyrrolo[3,4-c]carbazole-1,3-dione;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.Cn1c2ccccc2c2c3c(ccc21)C(=O)N(CCC(N)CC(N)CCN1C(=O)c2cccc4cc([N+](=O)[O-])cc(c24)C1=O)C3=O
InChIInChI=1S/C34H30N6O6.2CH4O3S/c1-37-26-8-3-2-6-22(26)29-27(37)10-9-24-30(29)34(44)39(32(24)42)14-12-20(36)16-19(35)11-13-38-31(41)23-7-4-5-18-15-21(40(45)46)17-25(28(18)23)33(38)43;2*1-5(2,3)4/h2-10,15,17,19-20H,11-14,16,35-36H2,1H3;2*1H3,(H,2,3,4)
InChIKeyNNTZLWJMBUWZFK-UHFFFAOYSA-N
XLogP3.12
TPSA283.61 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.86
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-diamino-7-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)heptyl]-6-methylpyrrolo[3,4-c]carbazole-1,3-dione;methanesulfonic acid?
The IUPAC name of 2-[3,5-diamino-7-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)heptyl]-6-methylpyrrolo[3,4-c]carbazole-1,3-dione;methanesulfonic acid (CID 18366726) is 2-[3,5-diamino-7-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)heptyl]-6-methylpyrrolo[3,4-c]carbazole-1,3-dione;methanesulfonic acid.
What is the SMILES notation for 2-[3,5-diamino-7-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)heptyl]-6-methylpyrrolo[3,4-c]carbazole-1,3-dione;methanesulfonic acid?
The canonical SMILES for 2-[3,5-diamino-7-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)heptyl]-6-methylpyrrolo[3,4-c]carbazole-1,3-dione;methanesulfonic acid is CS(=O)(=O)O.CS(=O)(=O)O.Cn1c2ccccc2c2c3c(ccc21)C(=O)N(CCC(N)CC(N)CCN1C(=O)c2cccc4cc([N+](=O)[O-])cc(c24)C1=O)C3=O.
What is the InChIKey of 2-[3,5-diamino-7-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)heptyl]-6-methylpyrrolo[3,4-c]carbazole-1,3-dione;methanesulfonic acid?
The InChIKey is NNTZLWJMBUWZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N6O6.2CH4O3S/c1-37-26-8-3-2-6-22(26)29-27(37)10-9-24-30(29)34(44)39(32(24)42)14-12-20(36)16-19(35)11-13-38-31(41)23-7-4-5-18-15-21(40(45)46)17-25(28(18)23)33(38)43;2*1-5(2,3)4/h2-10,15,17,19-20H,11-14,16,35-36H2,1H3;2*1H3,(H,2,3,4).
What are the key properties of 2-[3,5-diamino-7-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)heptyl]-6-methylpyrrolo[3,4-c]carbazole-1,3-dione;methanesulfonic acid?
2-[3,5-diamino-7-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)heptyl]-6-methylpyrrolo[3,4-c]carbazole-1,3-dione;methanesulfonic acid has a molecular weight of 810.86 g/mol, XLogP of 3.12, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-diamino-7-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)heptyl]-6-methylpyrrolo[3,4-c]carbazole-1,3-dione;methanesulfonic acid is sourced from PubChem (CID 18366726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).