9-(3-methyl-2-thiabicyclo[2.2.0]hexan-5-yl)-N-propan-2-ylpentadecan-5-amine

C24H46NS+ — CID 91108529

IUPAC9-(3-methyl-2-thiabicyclo[2.2.0]hexan-5-yl)-N-propan-2-ylpentadecan-5-amine
SMILESCCCCCCC(C[CH+]CC(CCCC)NC(C)C)C1CC2SC(C)C21
InChIInChI=1S/C24H46NS/c1-6-8-10-11-13-20(22-17-23-24(22)19(5)26-23)14-12-16-21(15-9-7-2)25-18(3)4/h12,18-25H,6-11,13-17H2,1-5H3/q+1
InChIKeyCRUBAGFQPDAMGV-UHFFFAOYSA-N
MW380.71 g/mol
LogP7.25
Rot. Bonds15

About 9-(3-methyl-2-thiabicyclo[2.2.0]hexan-5-yl)-N-propan-2-ylpentadecan-5-amine

9-(3-methyl-2-thiabicyclo[2.2.0]hexan-5-yl)-N-propan-2-ylpentadecan-5-amine (PubChem CID 91108529) has the molecular formula C24H46NS+ and a molecular weight of 380.71 g/mol. Its IUPAC name is 9-(3-methyl-2-thiabicyclo[2.2.0]hexan-5-yl)-N-propan-2-ylpentadecan-5-amine.

Molecular Properties

Compound Name9-(3-methyl-2-thiabicyclo[2.2.0]hexan-5-yl)-N-propan-2-ylpentadecan-5-amine
PubChem CID91108529
Molecular FormulaC24H46NS+
Molecular Weight380.71 g/mol
Exact Mass380.33
IUPAC Name9-(3-methyl-2-thiabicyclo[2.2.0]hexan-5-yl)-N-propan-2-ylpentadecan-5-amine
SMILESCCCCCCC(C[CH+]CC(CCCC)NC(C)C)C1CC2SC(C)C21
InChIInChI=1S/C24H46NS/c1-6-8-10-11-13-20(22-17-23-24(22)19(5)26-23)14-12-16-21(15-9-7-2)25-18(3)4/h12,18-25H,6-11,13-17H2,1-5H3/q+1
InChIKeyCRUBAGFQPDAMGV-UHFFFAOYSA-N
XLogP7.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.71
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(3-methyl-2-thiabicyclo[2.2.0]hexan-5-yl)-N-propan-2-ylpentadecan-5-amine?
The IUPAC name of 9-(3-methyl-2-thiabicyclo[2.2.0]hexan-5-yl)-N-propan-2-ylpentadecan-5-amine (CID 91108529) is 9-(3-methyl-2-thiabicyclo[2.2.0]hexan-5-yl)-N-propan-2-ylpentadecan-5-amine.
What is the SMILES notation for 9-(3-methyl-2-thiabicyclo[2.2.0]hexan-5-yl)-N-propan-2-ylpentadecan-5-amine?
The canonical SMILES for 9-(3-methyl-2-thiabicyclo[2.2.0]hexan-5-yl)-N-propan-2-ylpentadecan-5-amine is CCCCCCC(C[CH+]CC(CCCC)NC(C)C)C1CC2SC(C)C21.
What is the InChIKey of 9-(3-methyl-2-thiabicyclo[2.2.0]hexan-5-yl)-N-propan-2-ylpentadecan-5-amine?
The InChIKey is CRUBAGFQPDAMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46NS/c1-6-8-10-11-13-20(22-17-23-24(22)19(5)26-23)14-12-16-21(15-9-7-2)25-18(3)4/h12,18-25H,6-11,13-17H2,1-5H3/q+1.
What are the key properties of 9-(3-methyl-2-thiabicyclo[2.2.0]hexan-5-yl)-N-propan-2-ylpentadecan-5-amine?
9-(3-methyl-2-thiabicyclo[2.2.0]hexan-5-yl)-N-propan-2-ylpentadecan-5-amine has a molecular weight of 380.71 g/mol, XLogP of 7.25, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methyl-2-thiabicyclo[2.2.0]hexan-5-yl)-N-propan-2-ylpentadecan-5-amine is sourced from PubChem (CID 91108529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).