[2-(1-adamantyl)-2-oxoethyl]-bis(3-hexoxy-3-oxopropyl)sulfanium

C30H51O5S+ — CID 59611895

IUPAC[2-(1-adamantyl)-2-oxoethyl]-bis(3-hexoxy-3-oxopropyl)sulfanium
SMILESCCCCCCOC(=O)CC[S+](CCC(=O)OCCCCCC)CC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H51O5S/c1-3-5-7-9-13-34-28(32)11-15-36(16-12-29(33)35-14-10-8-6-4-2)23-27(31)30-20-24-17-25(21-30)19-26(18-24)22-30/h24-26H,3-23H2,1-2H3/q+1
InChIKeyFPUWOSOLGFKRDG-UHFFFAOYSA-N
MW523.80 g/mol
LogP6.42
Rot. Bonds19

About [2-(1-adamantyl)-2-oxoethyl]-bis(3-hexoxy-3-oxopropyl)sulfanium

[2-(1-adamantyl)-2-oxoethyl]-bis(3-hexoxy-3-oxopropyl)sulfanium (PubChem CID 59611895) has the molecular formula C30H51O5S+ and a molecular weight of 523.80 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl]-bis(3-hexoxy-3-oxopropyl)sulfanium.

Molecular Properties

Compound Name[2-(1-adamantyl)-2-oxoethyl]-bis(3-hexoxy-3-oxopropyl)sulfanium
PubChem CID59611895
Molecular FormulaC30H51O5S+
Molecular Weight523.80 g/mol
Exact Mass523.35
IUPAC Name[2-(1-adamantyl)-2-oxoethyl]-bis(3-hexoxy-3-oxopropyl)sulfanium
SMILESCCCCCCOC(=O)CC[S+](CCC(=O)OCCCCCC)CC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H51O5S/c1-3-5-7-9-13-34-28(32)11-15-36(16-12-29(33)35-14-10-8-6-4-2)23-27(31)30-20-24-17-25(21-30)19-26(18-24)22-30/h24-26H,3-23H2,1-2H3/q+1
InChIKeyFPUWOSOLGFKRDG-UHFFFAOYSA-N
XLogP6.42
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.80
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

tridecyl adamantane-1-carboxylate
CID 585445
1-(1-adamantyl)hexadecan-1-one
CID 68814604
1-(1-adamantyl)heptan-1-one
CID 12572511
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
nonyl pentanoate
CID 568602
1-O-hexyl 10-O-octyl decanedioate
CID 91729377
decyl tridecanoate
CID 54021367
tridecyl heptacosanoate
CID 168953402
hentriacontyl icosanoate
CID 53492809
tridecyl nonadecanoate
CID 161042448

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-2-oxoethyl]-bis(3-hexoxy-3-oxopropyl)sulfanium?
The IUPAC name of [2-(1-adamantyl)-2-oxoethyl]-bis(3-hexoxy-3-oxopropyl)sulfanium (CID 59611895) is [2-(1-adamantyl)-2-oxoethyl]-bis(3-hexoxy-3-oxopropyl)sulfanium.
What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl]-bis(3-hexoxy-3-oxopropyl)sulfanium?
The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl]-bis(3-hexoxy-3-oxopropyl)sulfanium is CCCCCCOC(=O)CC[S+](CCC(=O)OCCCCCC)CC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl]-bis(3-hexoxy-3-oxopropyl)sulfanium?
The InChIKey is FPUWOSOLGFKRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51O5S/c1-3-5-7-9-13-34-28(32)11-15-36(16-12-29(33)35-14-10-8-6-4-2)23-27(31)30-20-24-17-25(21-30)19-26(18-24)22-30/h24-26H,3-23H2,1-2H3/q+1.
What are the key properties of [2-(1-adamantyl)-2-oxoethyl]-bis(3-hexoxy-3-oxopropyl)sulfanium?
[2-(1-adamantyl)-2-oxoethyl]-bis(3-hexoxy-3-oxopropyl)sulfanium has a molecular weight of 523.80 g/mol, XLogP of 6.42, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-2-oxoethyl]-bis(3-hexoxy-3-oxopropyl)sulfanium is sourced from PubChem (CID 59611895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).