6-(3-sulfopropylamino)naphthalene-1,3-disulfonic acid

C13H15NO9S3 — CID 138658139

IUPAC6-(3-sulfopropylamino)naphthalene-1,3-disulfonic acid
SMILESO=S(=O)(O)CCCNc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1
InChIInChI=1S/C13H15NO9S3/c15-24(16,17)5-1-4-14-10-2-3-12-9(6-10)7-11(25(18,19)20)8-13(12)26(21,22)23/h2-3,6-8,14H,1,4-5H2,(H,15,16,17)(H,18,19,20)(H,21,22,23)
InChIKeyIMSXKMZUIGJGKY-UHFFFAOYSA-N
MW425.46 g/mol
LogP1.02
Rot. Bonds7

About 6-(3-sulfopropylamino)naphthalene-1,3-disulfonic acid

6-(3-sulfopropylamino)naphthalene-1,3-disulfonic acid (PubChem CID 138658139) has the molecular formula C13H15NO9S3 and a molecular weight of 425.46 g/mol. Its IUPAC name is 6-(3-sulfopropylamino)naphthalene-1,3-disulfonic acid.

Molecular Properties

Compound Name6-(3-sulfopropylamino)naphthalene-1,3-disulfonic acid
PubChem CID138658139
Molecular FormulaC13H15NO9S3
Molecular Weight425.46 g/mol
Exact Mass424.99
IUPAC Name6-(3-sulfopropylamino)naphthalene-1,3-disulfonic acid
SMILESO=S(=O)(O)CCCNc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1
InChIInChI=1S/C13H15NO9S3/c15-24(16,17)5-1-4-14-10-2-3-12-9(6-10)7-11(25(18,19)20)8-13(12)26(21,22)23/h2-3,6-8,14H,1,4-5H2,(H,15,16,17)(H,18,19,20)(H,21,22,23)
InChIKeyIMSXKMZUIGJGKY-UHFFFAOYSA-N
XLogP1.02
TPSA175.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(ethylamino)naphthalene-1,3-disulfonic acid
CID 139646524
6-[[3-[[3,5-bis[(5,7-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]-5-[(5,7-disulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid
CID 88804635
6-(5,7-disulfonaphthalen-2-yl)oxynaphthalene-1,3-disulfonic acid
CID 166611301
3-(4-iodoanilino)propane-1-sulfonic acid
CID 14763212
6-[[3-[[3-[[5-sulfo-7-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonic acid
CID 59085170
3-[(6-hydroxynaphthalen-1-yl)amino]propane-1-sulfonic acid
CID 102034605
4-hydroxy-6-[2-(2-hydroxyethylamino)ethylamino]naphthalene-2-sulfonic acid
CID 15450988
7-[(4-fluorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid
CID 155589449
3-[3-(trifluoromethyl)anilino]propane-1-sulfonic acid
CID 134094897
6-[[4-[[4-[[4-[[4-[(5,7-disulfonaphthalen-2-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]carbamoylamino]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 134334872
6-[(4-aminobenzoyl)amino]-3-(3-sulfopropoxy)naphthalene-1-sulfonic acid
CID 126503733
CID 86736206
CID 86736206

Frequently Asked Questions

What is the IUPAC name of 6-(3-sulfopropylamino)naphthalene-1,3-disulfonic acid?
The IUPAC name of 6-(3-sulfopropylamino)naphthalene-1,3-disulfonic acid (CID 138658139) is 6-(3-sulfopropylamino)naphthalene-1,3-disulfonic acid.
What is the SMILES notation for 6-(3-sulfopropylamino)naphthalene-1,3-disulfonic acid?
The canonical SMILES for 6-(3-sulfopropylamino)naphthalene-1,3-disulfonic acid is O=S(=O)(O)CCCNc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1.
What is the InChIKey of 6-(3-sulfopropylamino)naphthalene-1,3-disulfonic acid?
The InChIKey is IMSXKMZUIGJGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO9S3/c15-24(16,17)5-1-4-14-10-2-3-12-9(6-10)7-11(25(18,19)20)8-13(12)26(21,22)23/h2-3,6-8,14H,1,4-5H2,(H,15,16,17)(H,18,19,20)(H,21,22,23).
What are the key properties of 6-(3-sulfopropylamino)naphthalene-1,3-disulfonic acid?
6-(3-sulfopropylamino)naphthalene-1,3-disulfonic acid has a molecular weight of 425.46 g/mol, XLogP of 1.02, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-sulfopropylamino)naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 138658139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).