[6-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]amino]-6-oxohexyl] nitrate

C24H28N2O5S — CID 53340836

IUPAC[6-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]amino]-6-oxohexyl] nitrate
SMILESCN(CC[C@H](Oc1cccc2ccccc12)c1cccs1)C(=O)CCCCCO[N+](=O)[O-]
InChIInChI=1S/C24H28N2O5S/c1-25(24(27)14-3-2-6-17-30-26(28)29)16-15-22(23-13-8-18-32-23)31-21-12-7-10-19-9-4-5-11-20(19)21/h4-5,7-13,18,22H,2-3,6,14-17H2,1H3/t22-/m0/s1
InChIKeyMSFMCBJMSUHNSZ-QFIPXVFZSA-N
MW456.56 g/mol
LogP5.64
Rot. Bonds13

About [6-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]amino]-6-oxohexyl] nitrate

[6-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]amino]-6-oxohexyl] nitrate (PubChem CID 53340836) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is [6-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]amino]-6-oxohexyl] nitrate.

Molecular Properties

Compound Name[6-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]amino]-6-oxohexyl] nitrate
PubChem CID53340836
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Name[6-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]amino]-6-oxohexyl] nitrate
SMILESCN(CC[C@H](Oc1cccc2ccccc12)c1cccs1)C(=O)CCCCCO[N+](=O)[O-]
InChIInChI=1S/C24H28N2O5S/c1-25(24(27)14-3-2-6-17-30-26(28)29)16-15-22(23-13-8-18-32-23)31-21-12-7-10-19-9-4-5-11-20(19)21/h4-5,7-13,18,22H,2-3,6,14-17H2,1H3/t22-/m0/s1
InChIKeyMSFMCBJMSUHNSZ-QFIPXVFZSA-N
XLogP5.64
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.56
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 [6-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]amino]-6-oxohexyl] nitrate?
The IUPAC name of [6-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]amino]-6-oxohexyl] nitrate (CID 53340836) is [6-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]amino]-6-oxohexyl] nitrate.
What is the SMILES notation for [6-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]amino]-6-oxohexyl] nitrate?
The canonical SMILES for [6-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]amino]-6-oxohexyl] nitrate is CN(CC[C@H](Oc1cccc2ccccc12)c1cccs1)C(=O)CCCCCO[N+](=O)[O-].
What is the InChIKey of [6-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]amino]-6-oxohexyl] nitrate?
The InChIKey is MSFMCBJMSUHNSZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-25(24(27)14-3-2-6-17-30-26(28)29)16-15-22(23-13-8-18-32-23)31-21-12-7-10-19-9-4-5-11-20(19)21/h4-5,7-13,18,22H,2-3,6,14-17H2,1H3/t22-/m0/s1.
What are the key properties of [6-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]amino]-6-oxohexyl] nitrate?
[6-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]amino]-6-oxohexyl] nitrate has a molecular weight of 456.56 g/mol, XLogP of 5.64, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]amino]-6-oxohexyl] nitrate is sourced from PubChem (CID 53340836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).