5-oct-7-ynyl-6-phenylphenanthridin-5-ium-3,8-diamine

C27H28N3+ — CID 136901692

IUPAC5-oct-7-ynyl-6-phenylphenanthridin-5-ium-3,8-diamine
SMILESC#CCCCCCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21
InChIInChI=1S/C27H27N3/c1-2-3-4-5-6-10-17-30-26-19-22(29)14-16-24(26)23-15-13-21(28)18-25(23)27(30)20-11-8-7-9-12-20/h1,7-9,11-16,18-19,29H,3-6,10,17,28H2/p+1
InChIKeyAPLQLTZEFQXLCJ-UHFFFAOYSA-O
MW394.54 g/mol
LogP5.70
Rot. Bonds7

About 5-oct-7-ynyl-6-phenylphenanthridin-5-ium-3,8-diamine

5-oct-7-ynyl-6-phenylphenanthridin-5-ium-3,8-diamine (PubChem CID 136901692) has the molecular formula C27H28N3+ and a molecular weight of 394.54 g/mol. Its IUPAC name is 5-oct-7-ynyl-6-phenylphenanthridin-5-ium-3,8-diamine.

Molecular Properties

Compound Name5-oct-7-ynyl-6-phenylphenanthridin-5-ium-3,8-diamine
PubChem CID136901692
Molecular FormulaC27H28N3+
Molecular Weight394.54 g/mol
Exact Mass394.23
IUPAC Name5-oct-7-ynyl-6-phenylphenanthridin-5-ium-3,8-diamine
SMILESC#CCCCCCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21
InChIInChI=1S/C27H27N3/c1-2-3-4-5-6-10-17-30-26-19-22(29)14-16-24(26)23-15-13-21(28)18-25(23)27(30)20-11-8-7-9-12-20/h1,7-9,11-16,18-19,29H,3-6,10,17,28H2/p+1
InChIKeyAPLQLTZEFQXLCJ-UHFFFAOYSA-O
XLogP5.70
TPSA55.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-oct-7-ynyl-6-phenylphenanthridin-5-ium-3,8-diamine?
The IUPAC name of 5-oct-7-ynyl-6-phenylphenanthridin-5-ium-3,8-diamine (CID 136901692) is 5-oct-7-ynyl-6-phenylphenanthridin-5-ium-3,8-diamine.
What is the SMILES notation for 5-oct-7-ynyl-6-phenylphenanthridin-5-ium-3,8-diamine?
The canonical SMILES for 5-oct-7-ynyl-6-phenylphenanthridin-5-ium-3,8-diamine is C#CCCCCCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.
What is the InChIKey of 5-oct-7-ynyl-6-phenylphenanthridin-5-ium-3,8-diamine?
The InChIKey is APLQLTZEFQXLCJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H27N3/c1-2-3-4-5-6-10-17-30-26-19-22(29)14-16-24(26)23-15-13-21(28)18-25(23)27(30)20-11-8-7-9-12-20/h1,7-9,11-16,18-19,29H,3-6,10,17,28H2/p+1.
What are the key properties of 5-oct-7-ynyl-6-phenylphenanthridin-5-ium-3,8-diamine?
5-oct-7-ynyl-6-phenylphenanthridin-5-ium-3,8-diamine has a molecular weight of 394.54 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oct-7-ynyl-6-phenylphenanthridin-5-ium-3,8-diamine is sourced from PubChem (CID 136901692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).