7-N,7-N-dibutyl-1-methoxy-3-N,3-N-dipropyl-10H-phenoselenazine-3,7-diamine;hydroiodide

C27H42IN3OSe — CID 173195797

IUPAC7-N,7-N-dibutyl-1-methoxy-3-N,3-N-dipropyl-10H-phenoselenazine-3,7-diamine;hydroiodide
SMILESCCCCN(CCCC)c1ccc2c(c1)[Se]c1cc(N(CCC)CCC)cc(OC)c1N2.I
InChIInChI=1S/C27H41N3OSe.HI/c1-6-10-16-30(17-11-7-2)21-12-13-23-25(19-21)32-26-20-22(29(14-8-3)15-9-4)18-24(31-5)27(26)28-23;/h12-13,18-20,28H,6-11,14-17H2,1-5H3;1H
InChIKeyKPDAPGIFMKGZTI-UHFFFAOYSA-N
MW630.52 g/mol
LogP6.06
Rot. Bonds13

About 7-N,7-N-dibutyl-1-methoxy-3-N,3-N-dipropyl-10H-phenoselenazine-3,7-diamine;hydroiodide

7-N,7-N-dibutyl-1-methoxy-3-N,3-N-dipropyl-10H-phenoselenazine-3,7-diamine;hydroiodide (PubChem CID 173195797) has the molecular formula C27H42IN3OSe and a molecular weight of 630.52 g/mol. Its IUPAC name is 7-N,7-N-dibutyl-1-methoxy-3-N,3-N-dipropyl-10H-phenoselenazine-3,7-diamine;hydroiodide.

Molecular Properties

Compound Name7-N,7-N-dibutyl-1-methoxy-3-N,3-N-dipropyl-10H-phenoselenazine-3,7-diamine;hydroiodide
PubChem CID173195797
Molecular FormulaC27H42IN3OSe
Molecular Weight630.52 g/mol
Exact Mass631.15
IUPAC Name7-N,7-N-dibutyl-1-methoxy-3-N,3-N-dipropyl-10H-phenoselenazine-3,7-diamine;hydroiodide
SMILESCCCCN(CCCC)c1ccc2c(c1)[Se]c1cc(N(CCC)CCC)cc(OC)c1N2.I
InChIInChI=1S/C27H41N3OSe.HI/c1-6-10-16-30(17-11-7-2)21-12-13-23-25(19-21)32-26-20-22(29(14-8-3)15-9-4)18-24(31-5)27(26)28-23;/h12-13,18-20,28H,6-11,14-17H2,1-5H3;1H
InChIKeyKPDAPGIFMKGZTI-UHFFFAOYSA-N
XLogP6.06
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.52
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-N,7-N-dibutyl-1-methoxy-3-N,3-N-dipropyl-10H-phenoselenazine-3,7-diamine;hydroiodide?
The IUPAC name of 7-N,7-N-dibutyl-1-methoxy-3-N,3-N-dipropyl-10H-phenoselenazine-3,7-diamine;hydroiodide (CID 173195797) is 7-N,7-N-dibutyl-1-methoxy-3-N,3-N-dipropyl-10H-phenoselenazine-3,7-diamine;hydroiodide.
What is the SMILES notation for 7-N,7-N-dibutyl-1-methoxy-3-N,3-N-dipropyl-10H-phenoselenazine-3,7-diamine;hydroiodide?
The canonical SMILES for 7-N,7-N-dibutyl-1-methoxy-3-N,3-N-dipropyl-10H-phenoselenazine-3,7-diamine;hydroiodide is CCCCN(CCCC)c1ccc2c(c1)[Se]c1cc(N(CCC)CCC)cc(OC)c1N2.I.
What is the InChIKey of 7-N,7-N-dibutyl-1-methoxy-3-N,3-N-dipropyl-10H-phenoselenazine-3,7-diamine;hydroiodide?
The InChIKey is KPDAPGIFMKGZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3OSe.HI/c1-6-10-16-30(17-11-7-2)21-12-13-23-25(19-21)32-26-20-22(29(14-8-3)15-9-4)18-24(31-5)27(26)28-23;/h12-13,18-20,28H,6-11,14-17H2,1-5H3;1H.
What are the key properties of 7-N,7-N-dibutyl-1-methoxy-3-N,3-N-dipropyl-10H-phenoselenazine-3,7-diamine;hydroiodide?
7-N,7-N-dibutyl-1-methoxy-3-N,3-N-dipropyl-10H-phenoselenazine-3,7-diamine;hydroiodide has a molecular weight of 630.52 g/mol, XLogP of 6.06, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N,7-N-dibutyl-1-methoxy-3-N,3-N-dipropyl-10H-phenoselenazine-3,7-diamine;hydroiodide is sourced from PubChem (CID 173195797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).