butyl-[1-[4-(5-methyl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]ethylamino]-oxidosulfanium

C27H29N3OS — CID 87575386

IUPACbutyl-[1-[4-(5-methyl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]ethylamino]-oxidosulfanium
SMILESCCCC[S+]([O-])NC(C)c1ccc(-c2nc3ccnc(C)c3cc2-c2ccccc2)cc1
InChIInChI=1S/C27H29N3OS/c1-4-5-17-32(31)30-19(2)21-11-13-23(14-12-21)27-25(22-9-7-6-8-10-22)18-24-20(3)28-16-15-26(24)29-27/h6-16,18-19,30H,4-5,17H2,1-3H3
InChIKeyWYSCWRFSKQEOBX-UHFFFAOYSA-N
MW443.62 g/mol
LogP6.39
Rot. Bonds8

About butyl-[1-[4-(5-methyl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]ethylamino]-oxidosulfanium

butyl-[1-[4-(5-methyl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]ethylamino]-oxidosulfanium (PubChem CID 87575386) has the molecular formula C27H29N3OS and a molecular weight of 443.62 g/mol. Its IUPAC name is butyl-[1-[4-(5-methyl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]ethylamino]-oxidosulfanium.

Molecular Properties

Compound Namebutyl-[1-[4-(5-methyl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]ethylamino]-oxidosulfanium
PubChem CID87575386
Molecular FormulaC27H29N3OS
Molecular Weight443.62 g/mol
Exact Mass443.20
IUPAC Namebutyl-[1-[4-(5-methyl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]ethylamino]-oxidosulfanium
SMILESCCCC[S+]([O-])NC(C)c1ccc(-c2nc3ccnc(C)c3cc2-c2ccccc2)cc1
InChIInChI=1S/C27H29N3OS/c1-4-5-17-32(31)30-19(2)21-11-13-23(14-12-21)27-25(22-9-7-6-8-10-22)18-24-20(3)28-16-15-26(24)29-27/h6-16,18-19,30H,4-5,17H2,1-3H3
InChIKeyWYSCWRFSKQEOBX-UHFFFAOYSA-N
XLogP6.39
TPSA60.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.62
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl-[1-[4-(5-methyl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]ethylamino]-oxidosulfanium?
The IUPAC name of butyl-[1-[4-(5-methyl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]ethylamino]-oxidosulfanium (CID 87575386) is butyl-[1-[4-(5-methyl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]ethylamino]-oxidosulfanium.
What is the SMILES notation for butyl-[1-[4-(5-methyl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]ethylamino]-oxidosulfanium?
The canonical SMILES for butyl-[1-[4-(5-methyl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]ethylamino]-oxidosulfanium is CCCC[S+]([O-])NC(C)c1ccc(-c2nc3ccnc(C)c3cc2-c2ccccc2)cc1.
What is the InChIKey of butyl-[1-[4-(5-methyl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]ethylamino]-oxidosulfanium?
The InChIKey is WYSCWRFSKQEOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3OS/c1-4-5-17-32(31)30-19(2)21-11-13-23(14-12-21)27-25(22-9-7-6-8-10-22)18-24-20(3)28-16-15-26(24)29-27/h6-16,18-19,30H,4-5,17H2,1-3H3.
What are the key properties of butyl-[1-[4-(5-methyl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]ethylamino]-oxidosulfanium?
butyl-[1-[4-(5-methyl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]ethylamino]-oxidosulfanium has a molecular weight of 443.62 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[1-[4-(5-methyl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]ethylamino]-oxidosulfanium is sourced from PubChem (CID 87575386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).