[3,8-dicarboxy-2,9-dihydroxy-4,7-dioxo-5-sulfanyl-10-(trimethylazaniumyl)decyl]-trimethylazanium

C18H34N2O8S+2 — CID 140839360

IUPAC[3,8-dicarboxy-2,9-dihydroxy-4,7-dioxo-5-sulfanyl-10-(trimethylazaniumyl)decyl]-trimethylazanium
SMILESC[N+](C)(C)CC(O)C(C(=O)O)C(=O)CC(S)C(=O)C(C(=O)O)C(O)C[N+](C)(C)C
InChIInChI=1S/C18H32N2O8S/c1-19(2,3)8-11(22)14(17(25)26)10(21)7-13(29)16(24)15(18(27)28)12(23)9-20(4,5)6/h11-15,22-23H,7-9H2,1-6H3,(H-2,25,26,27,28,29)/p+2
InChIKeyAAHMGUYMOBRTNJ-UHFFFAOYSA-P
MW438.54 g/mol
LogP-1.65
Rot. Bonds13

About [3,8-dicarboxy-2,9-dihydroxy-4,7-dioxo-5-sulfanyl-10-(trimethylazaniumyl)decyl]-trimethylazanium

[3,8-dicarboxy-2,9-dihydroxy-4,7-dioxo-5-sulfanyl-10-(trimethylazaniumyl)decyl]-trimethylazanium (PubChem CID 140839360) has the molecular formula C18H34N2O8S+2 and a molecular weight of 438.54 g/mol. Its IUPAC name is [3,8-dicarboxy-2,9-dihydroxy-4,7-dioxo-5-sulfanyl-10-(trimethylazaniumyl)decyl]-trimethylazanium.

Molecular Properties

Compound Name[3,8-dicarboxy-2,9-dihydroxy-4,7-dioxo-5-sulfanyl-10-(trimethylazaniumyl)decyl]-trimethylazanium
PubChem CID140839360
Molecular FormulaC18H34N2O8S+2
Molecular Weight438.54 g/mol
Exact Mass438.20
IUPAC Name[3,8-dicarboxy-2,9-dihydroxy-4,7-dioxo-5-sulfanyl-10-(trimethylazaniumyl)decyl]-trimethylazanium
SMILESC[N+](C)(C)CC(O)C(C(=O)O)C(=O)CC(S)C(=O)C(C(=O)O)C(O)C[N+](C)(C)C
InChIInChI=1S/C18H32N2O8S/c1-19(2,3)8-11(22)14(17(25)26)10(21)7-13(29)16(24)15(18(27)28)12(23)9-20(4,5)6/h11-15,22-23H,7-9H2,1-6H3,(H-2,25,26,27,28,29)/p+2
InChIKeyAAHMGUYMOBRTNJ-UHFFFAOYSA-P
XLogP-1.65
TPSA149.20 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 5-1.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,5S)-3-carboxy-2-hydroxy-5-methyl-4-oxoheptyl]-trimethylazanium
CID 124825802
(3-carboxy-2-hydroxy-4-oxononyl)-trimethylazanium
CID 22601733
2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-5-methyl-3-oxohexanoate
CID 22235187
(3-carboxy-4-cyclopropyl-2-hydroxy-4-oxobutyl)-trimethylazanium
CID 90471706
[(8Z,11Z,14Z,17Z,20Z)-3-carboxy-2-hydroxy-4-oxotricosa-8,11,14,17,20-pentaenyl]-trimethylazanium
CID 172651896
2,3-dihydroxy-4-(trimethylazaniumyl)butanoate
CID 74335503
2-(2-bromoacetyl)-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 19027706
(E)-2,7-bis[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3,6-dioxooct-4-enedioate
CID 140897773
[(2R)-2-hydroxy-3-hydroxycarbonylpropyl]-trimethylazanium chloride
CID 163285440
(2-hydroxy-2-sulfanylethyl)-trimethylazanium
CID 87329040
carbonic acid;2-hydroxypropyl(trimethyl)azanium
CID 174974136
[(Z,2R,3S,12R,13S)-3-carboxy-12,13-dichloro-2-hydroxy-4-oxohenicos-15-enyl]-trimethylazanium
CID 125121225

Frequently Asked Questions

What is the IUPAC name of [3,8-dicarboxy-2,9-dihydroxy-4,7-dioxo-5-sulfanyl-10-(trimethylazaniumyl)decyl]-trimethylazanium?
The IUPAC name of [3,8-dicarboxy-2,9-dihydroxy-4,7-dioxo-5-sulfanyl-10-(trimethylazaniumyl)decyl]-trimethylazanium (CID 140839360) is [3,8-dicarboxy-2,9-dihydroxy-4,7-dioxo-5-sulfanyl-10-(trimethylazaniumyl)decyl]-trimethylazanium.
What is the SMILES notation for [3,8-dicarboxy-2,9-dihydroxy-4,7-dioxo-5-sulfanyl-10-(trimethylazaniumyl)decyl]-trimethylazanium?
The canonical SMILES for [3,8-dicarboxy-2,9-dihydroxy-4,7-dioxo-5-sulfanyl-10-(trimethylazaniumyl)decyl]-trimethylazanium is C[N+](C)(C)CC(O)C(C(=O)O)C(=O)CC(S)C(=O)C(C(=O)O)C(O)C[N+](C)(C)C.
What is the InChIKey of [3,8-dicarboxy-2,9-dihydroxy-4,7-dioxo-5-sulfanyl-10-(trimethylazaniumyl)decyl]-trimethylazanium?
The InChIKey is AAHMGUYMOBRTNJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H32N2O8S/c1-19(2,3)8-11(22)14(17(25)26)10(21)7-13(29)16(24)15(18(27)28)12(23)9-20(4,5)6/h11-15,22-23H,7-9H2,1-6H3,(H-2,25,26,27,28,29)/p+2.
What are the key properties of [3,8-dicarboxy-2,9-dihydroxy-4,7-dioxo-5-sulfanyl-10-(trimethylazaniumyl)decyl]-trimethylazanium?
[3,8-dicarboxy-2,9-dihydroxy-4,7-dioxo-5-sulfanyl-10-(trimethylazaniumyl)decyl]-trimethylazanium has a molecular weight of 438.54 g/mol, XLogP of -1.65, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,8-dicarboxy-2,9-dihydroxy-4,7-dioxo-5-sulfanyl-10-(trimethylazaniumyl)decyl]-trimethylazanium is sourced from PubChem (CID 140839360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).