1-methyl-1-[4-(3-phenyl-8-piperidin-1-ylbenzo[f]chromen-3-yl)phenyl]-1,4-diazepan-1-ium

C36H40N3O+ — CID 69138943

IUPAC1-methyl-1-[4-(3-phenyl-8-piperidin-1-ylbenzo[f]chromen-3-yl)phenyl]-1,4-diazepan-1-ium
SMILESC[N+]1(c2ccc(C3(c4ccccc4)C=Cc4c(ccc5cc(N6CCCCC6)ccc45)O3)cc2)CCCNCC1
InChIInChI=1S/C36H40N3O/c1-39(25-8-21-37-22-26-39)32-15-12-30(13-16-32)36(29-9-4-2-5-10-29)20-19-34-33-17-14-31(38-23-6-3-7-24-38)27-28(33)11-18-35(34)40-36/h2,4-5,9-20,27,37H,3,6-8,21-26H2,1H3/q+1
InChIKeyXEQJSABLUFNGHW-UHFFFAOYSA-N
MW530.74 g/mol
LogP7.11
Rot. Bonds4

About 1-methyl-1-[4-(3-phenyl-8-piperidin-1-ylbenzo[f]chromen-3-yl)phenyl]-1,4-diazepan-1-ium

1-methyl-1-[4-(3-phenyl-8-piperidin-1-ylbenzo[f]chromen-3-yl)phenyl]-1,4-diazepan-1-ium (PubChem CID 69138943) has the molecular formula C36H40N3O+ and a molecular weight of 530.74 g/mol. Its IUPAC name is 1-methyl-1-[4-(3-phenyl-8-piperidin-1-ylbenzo[f]chromen-3-yl)phenyl]-1,4-diazepan-1-ium.

Molecular Properties

Compound Name1-methyl-1-[4-(3-phenyl-8-piperidin-1-ylbenzo[f]chromen-3-yl)phenyl]-1,4-diazepan-1-ium
PubChem CID69138943
Molecular FormulaC36H40N3O+
Molecular Weight530.74 g/mol
Exact Mass530.32
IUPAC Name1-methyl-1-[4-(3-phenyl-8-piperidin-1-ylbenzo[f]chromen-3-yl)phenyl]-1,4-diazepan-1-ium
SMILESC[N+]1(c2ccc(C3(c4ccccc4)C=Cc4c(ccc5cc(N6CCCCC6)ccc45)O3)cc2)CCCNCC1
InChIInChI=1S/C36H40N3O/c1-39(25-8-21-37-22-26-39)32-15-12-30(13-16-32)36(29-9-4-2-5-10-29)20-19-34-33-17-14-31(38-23-6-3-7-24-38)27-28(33)11-18-35(34)40-36/h2,4-5,9-20,27,37H,3,6-8,21-26H2,1H3/q+1
InChIKeyXEQJSABLUFNGHW-UHFFFAOYSA-N
XLogP7.11
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.74
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[4-(3-phenyl-8-piperidin-1-ylbenzo[f]chromen-3-yl)phenyl]-1,4-diazepan-1-ium?
The IUPAC name of 1-methyl-1-[4-(3-phenyl-8-piperidin-1-ylbenzo[f]chromen-3-yl)phenyl]-1,4-diazepan-1-ium (CID 69138943) is 1-methyl-1-[4-(3-phenyl-8-piperidin-1-ylbenzo[f]chromen-3-yl)phenyl]-1,4-diazepan-1-ium.
What is the SMILES notation for 1-methyl-1-[4-(3-phenyl-8-piperidin-1-ylbenzo[f]chromen-3-yl)phenyl]-1,4-diazepan-1-ium?
The canonical SMILES for 1-methyl-1-[4-(3-phenyl-8-piperidin-1-ylbenzo[f]chromen-3-yl)phenyl]-1,4-diazepan-1-ium is C[N+]1(c2ccc(C3(c4ccccc4)C=Cc4c(ccc5cc(N6CCCCC6)ccc45)O3)cc2)CCCNCC1.
What is the InChIKey of 1-methyl-1-[4-(3-phenyl-8-piperidin-1-ylbenzo[f]chromen-3-yl)phenyl]-1,4-diazepan-1-ium?
The InChIKey is XEQJSABLUFNGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N3O/c1-39(25-8-21-37-22-26-39)32-15-12-30(13-16-32)36(29-9-4-2-5-10-29)20-19-34-33-17-14-31(38-23-6-3-7-24-38)27-28(33)11-18-35(34)40-36/h2,4-5,9-20,27,37H,3,6-8,21-26H2,1H3/q+1.
What are the key properties of 1-methyl-1-[4-(3-phenyl-8-piperidin-1-ylbenzo[f]chromen-3-yl)phenyl]-1,4-diazepan-1-ium?
1-methyl-1-[4-(3-phenyl-8-piperidin-1-ylbenzo[f]chromen-3-yl)phenyl]-1,4-diazepan-1-ium has a molecular weight of 530.74 g/mol, XLogP of 7.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[4-(3-phenyl-8-piperidin-1-ylbenzo[f]chromen-3-yl)phenyl]-1,4-diazepan-1-ium is sourced from PubChem (CID 69138943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).