8-amino-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3,6-trisulfonic acid

C10H19NO9S3 — CID 57210909

IUPAC8-amino-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3,6-trisulfonic acid
SMILESNC1CC(S(=O)(=O)O)CC2CC(S(=O)(=O)O)CC(S(=O)(=O)O)C12
InChIInChI=1S/C10H19NO9S3/c11-8-3-6(21(12,13)14)1-5-2-7(22(15,16)17)4-9(10(5)8)23(18,19)20/h5-10H,1-4,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)
InChIKeyAMKBIQLVMDGMLX-UHFFFAOYSA-N
MW393.46 g/mol
LogP-1.10
Rot. Bonds3

About 8-amino-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3,6-trisulfonic acid

8-amino-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3,6-trisulfonic acid (PubChem CID 57210909) has the molecular formula C10H19NO9S3 and a molecular weight of 393.46 g/mol. Its IUPAC name is 8-amino-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3,6-trisulfonic acid.

Molecular Properties

Compound Name8-amino-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3,6-trisulfonic acid
PubChem CID57210909
Molecular FormulaC10H19NO9S3
Molecular Weight393.46 g/mol
Exact Mass393.02
IUPAC Name8-amino-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3,6-trisulfonic acid
SMILESNC1CC(S(=O)(=O)O)CC2CC(S(=O)(=O)O)CC(S(=O)(=O)O)C12
InChIInChI=1S/C10H19NO9S3/c11-8-3-6(21(12,13)14)1-5-2-7(22(15,16)17)4-9(10(5)8)23(18,19)20/h5-10H,1-4,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)
InChIKeyAMKBIQLVMDGMLX-UHFFFAOYSA-N
XLogP-1.10
TPSA189.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 5-1.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-amino-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3,6-trisulfonic acid?
The IUPAC name of 8-amino-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3,6-trisulfonic acid (CID 57210909) is 8-amino-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3,6-trisulfonic acid.
What is the SMILES notation for 8-amino-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3,6-trisulfonic acid?
The canonical SMILES for 8-amino-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3,6-trisulfonic acid is NC1CC(S(=O)(=O)O)CC2CC(S(=O)(=O)O)CC(S(=O)(=O)O)C12.
What is the InChIKey of 8-amino-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3,6-trisulfonic acid?
The InChIKey is AMKBIQLVMDGMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO9S3/c11-8-3-6(21(12,13)14)1-5-2-7(22(15,16)17)4-9(10(5)8)23(18,19)20/h5-10H,1-4,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20).
What are the key properties of 8-amino-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3,6-trisulfonic acid?
8-amino-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3,6-trisulfonic acid has a molecular weight of 393.46 g/mol, XLogP of -1.10, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3,6-trisulfonic acid is sourced from PubChem (CID 57210909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).