[2-(1-adamantyl)-2-oxoethyl]-methyl-[3-(octylamino)-3-oxopropyl]sulfanium

C24H42NO2S+ — CID 58841730

IUPAC[2-(1-adamantyl)-2-oxoethyl]-methyl-[3-(octylamino)-3-oxopropyl]sulfanium
SMILESCCCCCCCCNC(=O)CC[S+](C)CC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H41NO2S/c1-3-4-5-6-7-8-10-25-23(27)9-11-28(2)18-22(26)24-15-19-12-20(16-24)14-21(13-19)17-24/h19-21H,3-18H2,1-2H3/p+1
InChIKeyMRZCZPRXJWHGMO-UHFFFAOYSA-O
MW408.67 g/mol
LogP4.89
Rot. Bonds13

About [2-(1-adamantyl)-2-oxoethyl]-methyl-[3-(octylamino)-3-oxopropyl]sulfanium

[2-(1-adamantyl)-2-oxoethyl]-methyl-[3-(octylamino)-3-oxopropyl]sulfanium (PubChem CID 58841730) has the molecular formula C24H42NO2S+ and a molecular weight of 408.67 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl]-methyl-[3-(octylamino)-3-oxopropyl]sulfanium.

Molecular Properties

Compound Name[2-(1-adamantyl)-2-oxoethyl]-methyl-[3-(octylamino)-3-oxopropyl]sulfanium
PubChem CID58841730
Molecular FormulaC24H42NO2S+
Molecular Weight408.67 g/mol
Exact Mass408.29
IUPAC Name[2-(1-adamantyl)-2-oxoethyl]-methyl-[3-(octylamino)-3-oxopropyl]sulfanium
SMILESCCCCCCCCNC(=O)CC[S+](C)CC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H41NO2S/c1-3-4-5-6-7-8-10-25-23(27)9-11-28(2)18-22(26)24-15-19-12-20(16-24)14-21(13-19)17-24/h19-21H,3-18H2,1-2H3/p+1
InChIKeyMRZCZPRXJWHGMO-UHFFFAOYSA-O
XLogP4.89
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.67
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-2-oxoethyl]-methyl-[3-(octylamino)-3-oxopropyl]sulfanium?
The IUPAC name of [2-(1-adamantyl)-2-oxoethyl]-methyl-[3-(octylamino)-3-oxopropyl]sulfanium (CID 58841730) is [2-(1-adamantyl)-2-oxoethyl]-methyl-[3-(octylamino)-3-oxopropyl]sulfanium.
What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl]-methyl-[3-(octylamino)-3-oxopropyl]sulfanium?
The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl]-methyl-[3-(octylamino)-3-oxopropyl]sulfanium is CCCCCCCCNC(=O)CC[S+](C)CC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl]-methyl-[3-(octylamino)-3-oxopropyl]sulfanium?
The InChIKey is MRZCZPRXJWHGMO-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H41NO2S/c1-3-4-5-6-7-8-10-25-23(27)9-11-28(2)18-22(26)24-15-19-12-20(16-24)14-21(13-19)17-24/h19-21H,3-18H2,1-2H3/p+1.
What are the key properties of [2-(1-adamantyl)-2-oxoethyl]-methyl-[3-(octylamino)-3-oxopropyl]sulfanium?
[2-(1-adamantyl)-2-oxoethyl]-methyl-[3-(octylamino)-3-oxopropyl]sulfanium has a molecular weight of 408.67 g/mol, XLogP of 4.89, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-2-oxoethyl]-methyl-[3-(octylamino)-3-oxopropyl]sulfanium is sourced from PubChem (CID 58841730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).