(S)-dithiocarboxy-[[(S)-dithiocarboxy-ethyl-[(2R)-2-methoxypropyl]azaniumyl]amino]-ethyl-[(2R)-2-methoxypropyl]azanium

C14H31N3O2S4+2 — CID 173259345

IUPAC(S)-dithiocarboxy-[[(S)-dithiocarboxy-ethyl-[(2R)-2-methoxypropyl]azaniumyl]amino]-ethyl-[(2R)-2-methoxypropyl]azanium
SMILESCC[N@@+](C[C@@H](C)OC)(N[N@@+](CC)(C[C@@H](C)OC)C(=S)S)C(=S)S
InChIInChI=1S/C14H29N3O2S4/c1-7-16(13(20)21,9-11(3)18-5)15-17(8-2,14(22)23)10-12(4)19-6/h11-12,15H,7-10H2,1-6H3/p+2/t11-,12-,16+,17+/m1/s1
InChIKeyZXSUCTUHHJUXQK-UDVXPWBQSA-P
MW401.69 g/mol
LogP2.58
Rot. Bonds10

About (S)-dithiocarboxy-[[(S)-dithiocarboxy-ethyl-[(2R)-2-methoxypropyl]azaniumyl]amino]-ethyl-[(2R)-2-methoxypropyl]azanium

(S)-dithiocarboxy-[[(S)-dithiocarboxy-ethyl-[(2R)-2-methoxypropyl]azaniumyl]amino]-ethyl-[(2R)-2-methoxypropyl]azanium (PubChem CID 173259345) has the molecular formula C14H31N3O2S4+2 and a molecular weight of 401.69 g/mol. Its IUPAC name is (S)-dithiocarboxy-[[(S)-dithiocarboxy-ethyl-[(2R)-2-methoxypropyl]azaniumyl]amino]-ethyl-[(2R)-2-methoxypropyl]azanium.

Molecular Properties

Compound Name(S)-dithiocarboxy-[[(S)-dithiocarboxy-ethyl-[(2R)-2-methoxypropyl]azaniumyl]amino]-ethyl-[(2R)-2-methoxypropyl]azanium
PubChem CID173259345
Molecular FormulaC14H31N3O2S4+2
Molecular Weight401.69 g/mol
Exact Mass401.13
IUPAC Name(S)-dithiocarboxy-[[(S)-dithiocarboxy-ethyl-[(2R)-2-methoxypropyl]azaniumyl]amino]-ethyl-[(2R)-2-methoxypropyl]azanium
SMILESCC[N@@+](C[C@@H](C)OC)(N[N@@+](CC)(C[C@@H](C)OC)C(=S)S)C(=S)S
InChIInChI=1S/C14H29N3O2S4/c1-7-16(13(20)21,9-11(3)18-5)15-17(8-2,14(22)23)10-12(4)19-6/h11-12,15H,7-10H2,1-6H3/p+2/t11-,12-,16+,17+/m1/s1
InChIKeyZXSUCTUHHJUXQK-UDVXPWBQSA-P
XLogP2.58
TPSA30.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.69
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

dithiocarboxy-[dithiocarboxy(diethyl)azaniumyl]oxy-diethylazanium
CID 88516039
2-(2-methoxypropylsulfamoyl)ethanethioamide
CID 102698254
2-methoxypropylthiourea
CID 102697400
2-[2-[2-[2-[2-[2-[2-[2-(2-methoxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propan-1-ol
CID 87903083
2-[2-[2-[2-[2-[2-[2-(2-methoxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propan-1-ol
CID 87899211
methane;2-methoxybutane
CID 162124465
N-dithiocarboxy-N-ethylethanamine oxide
CID 138115734
2-[2-(2-ethoxypropoxy)propoxy]propan-1-ol;2-[2-(2-methoxypropoxy)propoxy]propan-1-ol
CID 160742251
2-methoxy-1-(2-propoxyethoxy)propane
CID 131970313
methoxymethane;2-[2-(2-methoxypropoxy)propoxy]propan-1-ol
CID 161462998
1-(3-methoxybutyl)-3-methylthiourea
CID 131224103
diethyl-(2-hydroxyethyl)-[2-(2-methoxypropoxy)ethyl]azanium
CID 59153551

Frequently Asked Questions

What is the IUPAC name of (S)-dithiocarboxy-[[(S)-dithiocarboxy-ethyl-[(2R)-2-methoxypropyl]azaniumyl]amino]-ethyl-[(2R)-2-methoxypropyl]azanium?
The IUPAC name of (S)-dithiocarboxy-[[(S)-dithiocarboxy-ethyl-[(2R)-2-methoxypropyl]azaniumyl]amino]-ethyl-[(2R)-2-methoxypropyl]azanium (CID 173259345) is (S)-dithiocarboxy-[[(S)-dithiocarboxy-ethyl-[(2R)-2-methoxypropyl]azaniumyl]amino]-ethyl-[(2R)-2-methoxypropyl]azanium.
What is the SMILES notation for (S)-dithiocarboxy-[[(S)-dithiocarboxy-ethyl-[(2R)-2-methoxypropyl]azaniumyl]amino]-ethyl-[(2R)-2-methoxypropyl]azanium?
The canonical SMILES for (S)-dithiocarboxy-[[(S)-dithiocarboxy-ethyl-[(2R)-2-methoxypropyl]azaniumyl]amino]-ethyl-[(2R)-2-methoxypropyl]azanium is CC[N@@+](C[C@@H](C)OC)(N[N@@+](CC)(C[C@@H](C)OC)C(=S)S)C(=S)S.
What is the InChIKey of (S)-dithiocarboxy-[[(S)-dithiocarboxy-ethyl-[(2R)-2-methoxypropyl]azaniumyl]amino]-ethyl-[(2R)-2-methoxypropyl]azanium?
The InChIKey is ZXSUCTUHHJUXQK-UDVXPWBQSA-P. The full InChI is InChI=1S/C14H29N3O2S4/c1-7-16(13(20)21,9-11(3)18-5)15-17(8-2,14(22)23)10-12(4)19-6/h11-12,15H,7-10H2,1-6H3/p+2/t11-,12-,16+,17+/m1/s1.
What are the key properties of (S)-dithiocarboxy-[[(S)-dithiocarboxy-ethyl-[(2R)-2-methoxypropyl]azaniumyl]amino]-ethyl-[(2R)-2-methoxypropyl]azanium?
(S)-dithiocarboxy-[[(S)-dithiocarboxy-ethyl-[(2R)-2-methoxypropyl]azaniumyl]amino]-ethyl-[(2R)-2-methoxypropyl]azanium has a molecular weight of 401.69 g/mol, XLogP of 2.58, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-dithiocarboxy-[[(S)-dithiocarboxy-ethyl-[(2R)-2-methoxypropyl]azaniumyl]amino]-ethyl-[(2R)-2-methoxypropyl]azanium is sourced from PubChem (CID 173259345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).