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

C12H13NO6S2 — CID 139646524

IUPAC6-(ethylamino)naphthalene-1,3-disulfonic acid
SMILESCCNc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1
InChIInChI=1S/C12H13NO6S2/c1-2-13-9-3-4-11-8(5-9)6-10(20(14,15)16)7-12(11)21(17,18)19/h3-7,13H,2H2,1H3,(H,14,15,16)(H,17,18,19)
InChIKeyNCCRPLRJYPSJFE-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.76
Rot. Bonds4

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

6-(ethylamino)naphthalene-1,3-disulfonic acid (PubChem CID 139646524) has the molecular formula C12H13NO6S2 and a molecular weight of 331.37 g/mol. Its IUPAC name is 6-(ethylamino)naphthalene-1,3-disulfonic acid.

Molecular Properties

Compound Name6-(ethylamino)naphthalene-1,3-disulfonic acid
PubChem CID139646524
Molecular FormulaC12H13NO6S2
Molecular Weight331.37 g/mol
Exact Mass331.02
IUPAC Name6-(ethylamino)naphthalene-1,3-disulfonic acid
SMILESCCNc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1
InChIInChI=1S/C12H13NO6S2/c1-2-13-9-3-4-11-8(5-9)6-10(20(14,15)16)7-12(11)21(17,18)19/h3-7,13H,2H2,1H3,(H,14,15,16)(H,17,18,19)
InChIKeyNCCRPLRJYPSJFE-UHFFFAOYSA-N
XLogP1.76
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(3-sulfopropylamino)naphthalene-1,3-disulfonic acid
CID 138658139
6-(5,7-disulfonaphthalen-2-yl)oxynaphthalene-1,3-disulfonic acid
CID 166611301
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
3,6-dipropylnaphthalene-1-sulfonic acid
CID 101322452
CID 86736206
CID 86736206
6-[[3-[[3-[[5-sulfo-7-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonic acid
CID 59085170
6-[[3-[(5,7-disulfonaphthalen-2-yl)carbamoyl]-5-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid
CID 21053589
6-methyl-7-(methylamino)naphthalene-1,3-disulfonic acid
CID 18343814
7-[(4-fluorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid
CID 155589449
sodium 3-[[4-(ethylamino)phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421847
N-ethyl-3-methylaniline;4-methylbenzenesulfonic acid
CID 162312873
4-methyl-6-(methylamino)naphthalene-2-sulfonic acid
CID 54239227

Frequently Asked Questions

What is the IUPAC name of 6-(ethylamino)naphthalene-1,3-disulfonic acid?
The IUPAC name of 6-(ethylamino)naphthalene-1,3-disulfonic acid (CID 139646524) is 6-(ethylamino)naphthalene-1,3-disulfonic acid.
What is the SMILES notation for 6-(ethylamino)naphthalene-1,3-disulfonic acid?
The canonical SMILES for 6-(ethylamino)naphthalene-1,3-disulfonic acid is CCNc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1.
What is the InChIKey of 6-(ethylamino)naphthalene-1,3-disulfonic acid?
The InChIKey is NCCRPLRJYPSJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6S2/c1-2-13-9-3-4-11-8(5-9)6-10(20(14,15)16)7-12(11)21(17,18)19/h3-7,13H,2H2,1H3,(H,14,15,16)(H,17,18,19).
What are the key properties of 6-(ethylamino)naphthalene-1,3-disulfonic acid?
6-(ethylamino)naphthalene-1,3-disulfonic acid has a molecular weight of 331.37 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(ethylamino)naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 139646524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).