4-[10-(4-azaniumylbutylsulfanyl)anthracen-9-yl]sulfanylbutylazanium

C22H30N2S2+2 — CID 7032260

IUPAC4-[10-(4-azaniumylbutylsulfanyl)anthracen-9-yl]sulfanylbutylazanium
SMILES[NH3+]CCCCSc1c2ccccc2c(SCCCC[NH3+])c2ccccc12
InChIInChI=1S/C22H28N2S2/c23-13-5-7-15-25-21-17-9-1-2-10-18(17)22(26-16-8-6-14-24)20-12-4-3-11-19(20)21/h1-4,9-12H,5-8,13-16,23-24H2/p+2
InChIKeyXXPRJOLOYKGOBS-UHFFFAOYSA-P
MW386.63 g/mol
LogP4.22
Rot. Bonds10

About 4-[10-(4-azaniumylbutylsulfanyl)anthracen-9-yl]sulfanylbutylazanium

4-[10-(4-azaniumylbutylsulfanyl)anthracen-9-yl]sulfanylbutylazanium (PubChem CID 7032260) has the molecular formula C22H30N2S2+2 and a molecular weight of 386.63 g/mol. Its IUPAC name is 4-[10-(4-azaniumylbutylsulfanyl)anthracen-9-yl]sulfanylbutylazanium.

Molecular Properties

Compound Name4-[10-(4-azaniumylbutylsulfanyl)anthracen-9-yl]sulfanylbutylazanium
PubChem CID7032260
Molecular FormulaC22H30N2S2+2
Molecular Weight386.63 g/mol
Exact Mass386.18
IUPAC Name4-[10-(4-azaniumylbutylsulfanyl)anthracen-9-yl]sulfanylbutylazanium
SMILES[NH3+]CCCCSc1c2ccccc2c(SCCCC[NH3+])c2ccccc12
InChIInChI=1S/C22H28N2S2/c23-13-5-7-15-25-21-17-9-1-2-10-18(17)22(26-16-8-6-14-24)20-12-4-3-11-19(20)21/h1-4,9-12H,5-8,13-16,23-24H2/p+2
InChIKeyXXPRJOLOYKGOBS-UHFFFAOYSA-P
XLogP4.22
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.63
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-phenylsulfanylbutylazanium chloride
CID 118514341
9-(4-chlorobutylsulfanyl)acridine
CID 11208848
3-phenylsulfanylpropylazanium chloride
CID 70560097
3-acridin-9-ylsulfanyl-N,N-dimethylpropan-1-amine
CID 3015682
6-decylsulfanyl-13-methylpentacene
CID 134467528
1-heptylsulfanyl-2-methoxynaphthalene
CID 10755818
3-(2,6-dimethylphenyl)sulfanylpropan-1-ol
CID 143590837
4,5-bis(butylsulfanyl)pyrene
CID 58825746
2-[2-(2,6-dimethylphenyl)sulfanylethylsulfanyl]-1,3-dimethylbenzene
CID 54047328
1,2-bis(tricosylsulfanyl)benzene
CID 91011021
5-phenylsulfanylpentan-1-amine
CID 15227684
4-(3-methoxypropylsulfanyl)quinoline-3-carboxylic acid
CID 63858059

Frequently Asked Questions

What is the IUPAC name of 4-[10-(4-azaniumylbutylsulfanyl)anthracen-9-yl]sulfanylbutylazanium?
The IUPAC name of 4-[10-(4-azaniumylbutylsulfanyl)anthracen-9-yl]sulfanylbutylazanium (CID 7032260) is 4-[10-(4-azaniumylbutylsulfanyl)anthracen-9-yl]sulfanylbutylazanium.
What is the SMILES notation for 4-[10-(4-azaniumylbutylsulfanyl)anthracen-9-yl]sulfanylbutylazanium?
The canonical SMILES for 4-[10-(4-azaniumylbutylsulfanyl)anthracen-9-yl]sulfanylbutylazanium is [NH3+]CCCCSc1c2ccccc2c(SCCCC[NH3+])c2ccccc12.
What is the InChIKey of 4-[10-(4-azaniumylbutylsulfanyl)anthracen-9-yl]sulfanylbutylazanium?
The InChIKey is XXPRJOLOYKGOBS-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H28N2S2/c23-13-5-7-15-25-21-17-9-1-2-10-18(17)22(26-16-8-6-14-24)20-12-4-3-11-19(20)21/h1-4,9-12H,5-8,13-16,23-24H2/p+2.
What are the key properties of 4-[10-(4-azaniumylbutylsulfanyl)anthracen-9-yl]sulfanylbutylazanium?
4-[10-(4-azaniumylbutylsulfanyl)anthracen-9-yl]sulfanylbutylazanium has a molecular weight of 386.63 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-(4-azaniumylbutylsulfanyl)anthracen-9-yl]sulfanylbutylazanium is sourced from PubChem (CID 7032260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).