1-N,5-N-bis[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]naphthalene-1,5-diamine;hydrogen sulfate

C36H40N4O8S2 — CID 42631329

About 1-N,5-N-bis[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]naphthalene-1,5-diamine;hydrogen sulfate

1-N,5-N-bis[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]naphthalene-1,5-diamine;hydrogen sulfate (PubChem CID 42631329) has the molecular formula C36H40N4O8S2 and a molecular weight of 720.87 g/mol. Its IUPAC name is 1-N,5-N-bis[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]naphthalene-1,5-diamine;hydrogen sulfate.

Molecular Properties

• Compound Name: 1-N,5-N-bis[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]naphthalene-1,5-diamine;hydrogen sulfate
• PubChem CID: 42631329
• Molecular Formula: C36H40N4O8S2
• Molecular Weight: 720.87 g/mol
• Exact Mass: 720.23
• IUPAC Name: 1-N,5-N-bis[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]naphthalene-1,5-diamine;hydrogen sulfate
• SMILES: C[N+]1=C(/C=C/Nc2cccc3c(N/C=C/C4=[N+](C)c5ccccc5C4(C)C)cccc23)C(C)(C)c2ccccc21.O=S(=O)([O-])O.O=S(=O)([O-])O
• InChI: InChI=1S/C36H36N4.2H2O4S/c1-35(2)27-15-7-9-19-31(27)39(5)33(35)21-23-37-29-17-11-14-26-25(29)13-12-18-30(26)38-24-22-34-36(3,4)28-16-8-10-20-32(28)40(34)6;2*1-5(2,3)4/h7-24H,1-6H3;2*(H2,1,2,3,4)
• InChIKey: NPFPRRGRIASQON-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 184.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.87
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N,5-N-bis[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]naphthalene-1,5-diamine;hydrogen sulfate?

The IUPAC name of 1-N,5-N-bis[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]naphthalene-1,5-diamine;hydrogen sulfate (CID 42631329) is 1-N,5-N-bis[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]naphthalene-1,5-diamine;hydrogen sulfate.

What is the SMILES notation for 1-N,5-N-bis[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]naphthalene-1,5-diamine;hydrogen sulfate?

The canonical SMILES for 1-N,5-N-bis[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]naphthalene-1,5-diamine;hydrogen sulfate is C[N+]1=C(/C=C/Nc2cccc3c(N/C=C/C4=[N+](C)c5ccccc5C4(C)C)cccc23)C(C)(C)c2ccccc21.O=S(=O)([O-])O.O=S(=O)([O-])O.

What is the InChIKey of 1-N,5-N-bis[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]naphthalene-1,5-diamine;hydrogen sulfate?

The InChIKey is NPFPRRGRIASQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4.2H2O4S/c1-35(2)27-15-7-9-19-31(27)39(5)33(35)21-23-37-29-17-11-14-26-25(29)13-12-18-30(26)38-24-22-34-36(3,4)28-16-8-10-20-32(28)40(34)6;2*1-5(2,3)4/h7-24H,1-6H3;2*(H2,1,2,3,4).

What are the key properties of 1-N,5-N-bis[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]naphthalene-1,5-diamine;hydrogen sulfate?

1-N,5-N-bis[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]naphthalene-1,5-diamine;hydrogen sulfate has a molecular weight of 720.87 g/mol, XLogP of 6.11, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,5-N-bis[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]naphthalene-1,5-diamine;hydrogen sulfate is sourced from PubChem (CID 42631329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).