[3-[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]piperazin-1-yl]propylamino]-(4-nitrophenyl)-oxidosulfanium

C22H37N5O5S — CID 174321466

IUPAC[3-[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]piperazin-1-yl]propylamino]-(4-nitrophenyl)-oxidosulfanium
SMILESCN(CCCN1CCN(CCCN[S+]([O-])c2ccc([N+](=O)[O-])cc2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H37N5O5S/c1-22(2,3)32-21(28)24(4)12-6-14-26-17-15-25(16-18-26)13-5-11-23-33(31)20-9-7-19(8-10-20)27(29)30/h7-10,23H,5-6,11-18H2,1-4H3
InChIKeyBPYPFHPHJBVBRG-UHFFFAOYSA-N
MW483.64 g/mol
LogP2.47
Rot. Bonds11

About [3-[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]piperazin-1-yl]propylamino]-(4-nitrophenyl)-oxidosulfanium

[3-[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]piperazin-1-yl]propylamino]-(4-nitrophenyl)-oxidosulfanium (PubChem CID 174321466) has the molecular formula C22H37N5O5S and a molecular weight of 483.64 g/mol. Its IUPAC name is [3-[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]piperazin-1-yl]propylamino]-(4-nitrophenyl)-oxidosulfanium.

Molecular Properties

Compound Name[3-[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]piperazin-1-yl]propylamino]-(4-nitrophenyl)-oxidosulfanium
PubChem CID174321466
Molecular FormulaC22H37N5O5S
Molecular Weight483.64 g/mol
Exact Mass483.25
IUPAC Name[3-[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]piperazin-1-yl]propylamino]-(4-nitrophenyl)-oxidosulfanium
SMILESCN(CCCN1CCN(CCCN[S+]([O-])c2ccc([N+](=O)[O-])cc2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H37N5O5S/c1-22(2,3)32-21(28)24(4)12-6-14-26-17-15-25(16-18-26)13-5-11-23-33(31)20-9-7-19(8-10-20)27(29)30/h7-10,23H,5-6,11-18H2,1-4H3
InChIKeyBPYPFHPHJBVBRG-UHFFFAOYSA-N
XLogP2.47
TPSA114.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.64
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]piperazin-1-yl]propylamino]-(4-nitrophenyl)-oxidosulfanium?
The IUPAC name of [3-[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]piperazin-1-yl]propylamino]-(4-nitrophenyl)-oxidosulfanium (CID 174321466) is [3-[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]piperazin-1-yl]propylamino]-(4-nitrophenyl)-oxidosulfanium.
What is the SMILES notation for [3-[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]piperazin-1-yl]propylamino]-(4-nitrophenyl)-oxidosulfanium?
The canonical SMILES for [3-[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]piperazin-1-yl]propylamino]-(4-nitrophenyl)-oxidosulfanium is CN(CCCN1CCN(CCCN[S+]([O-])c2ccc([N+](=O)[O-])cc2)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of [3-[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]piperazin-1-yl]propylamino]-(4-nitrophenyl)-oxidosulfanium?
The InChIKey is BPYPFHPHJBVBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O5S/c1-22(2,3)32-21(28)24(4)12-6-14-26-17-15-25(16-18-26)13-5-11-23-33(31)20-9-7-19(8-10-20)27(29)30/h7-10,23H,5-6,11-18H2,1-4H3.
What are the key properties of [3-[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]piperazin-1-yl]propylamino]-(4-nitrophenyl)-oxidosulfanium?
[3-[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]piperazin-1-yl]propylamino]-(4-nitrophenyl)-oxidosulfanium has a molecular weight of 483.64 g/mol, XLogP of 2.47, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]piperazin-1-yl]propylamino]-(4-nitrophenyl)-oxidosulfanium is sourced from PubChem (CID 174321466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).