5-hydroxy-4-(pentylamino)naphthalene-1,7-disulfonic acid

C15H19NO7S2 — CID 88684321

IUPAC5-hydroxy-4-(pentylamino)naphthalene-1,7-disulfonic acid
SMILESCCCCCNc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(O)c12
InChIInChI=1S/C15H19NO7S2/c1-2-3-4-7-16-12-5-6-14(25(21,22)23)11-8-10(24(18,19)20)9-13(17)15(11)12/h5-6,8-9,16-17H,2-4,7H2,1H3,(H,18,19,20)(H,21,22,23)
InChIKeyKTUWSJLOKZNOQR-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.64
Rot. Bonds7

About 5-hydroxy-4-(pentylamino)naphthalene-1,7-disulfonic acid

5-hydroxy-4-(pentylamino)naphthalene-1,7-disulfonic acid (PubChem CID 88684321) has the molecular formula C15H19NO7S2 and a molecular weight of 389.45 g/mol. Its IUPAC name is 5-hydroxy-4-(pentylamino)naphthalene-1,7-disulfonic acid.

Molecular Properties

Compound Name5-hydroxy-4-(pentylamino)naphthalene-1,7-disulfonic acid
PubChem CID88684321
Molecular FormulaC15H19NO7S2
Molecular Weight389.45 g/mol
Exact Mass389.06
IUPAC Name5-hydroxy-4-(pentylamino)naphthalene-1,7-disulfonic acid
SMILESCCCCCNc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(O)c12
InChIInChI=1S/C15H19NO7S2/c1-2-3-4-7-16-12-5-6-14(25(21,22)23)11-8-10(24(18,19)20)9-13(17)15(11)12/h5-6,8-9,16-17H,2-4,7H2,1H3,(H,18,19,20)(H,21,22,23)
InChIKeyKTUWSJLOKZNOQR-UHFFFAOYSA-N
XLogP2.64
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

5-hydroxy-4-(methanesulfonamido)naphthalene-1,7-disulfonic acid
CID 19366275
4-[(2-chloroacetyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 88695738
4-(benzenesulfonamido)-5-hydroxynaphthalene-1,7-disulfonic acid
CID 19366271
3-nitro-4-(nonadecylamino)benzenesulfonic acid
CID 86063844
4-[3-(2-chloroethylsulfonyl)propylcarbamoylamino]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 18431390
4-acetamido-5-hydroxynaphthalene-1,7-disulfonic acid;2,4-diaminobenzenesulfonic acid
CID 88696579
CID 173448929
CID 173448929
8-(methylamino)naphthalene-1,3,5-trisulfonic acid
CID 129203835
4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 3018000
5-(butylsulfamoyl)-4-hydroxynaphthalene-2-sulfonic acid
CID 54193730
2-[carboxymethyl-(8-hydroxy-4,6-disulfonaphthalen-1-yl)amino]acetic acid
CID 23422692
3-hydroxy-4-(octylamino)benzoic acid
CID 22040304

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-(pentylamino)naphthalene-1,7-disulfonic acid?
The IUPAC name of 5-hydroxy-4-(pentylamino)naphthalene-1,7-disulfonic acid (CID 88684321) is 5-hydroxy-4-(pentylamino)naphthalene-1,7-disulfonic acid.
What is the SMILES notation for 5-hydroxy-4-(pentylamino)naphthalene-1,7-disulfonic acid?
The canonical SMILES for 5-hydroxy-4-(pentylamino)naphthalene-1,7-disulfonic acid is CCCCCNc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(O)c12.
What is the InChIKey of 5-hydroxy-4-(pentylamino)naphthalene-1,7-disulfonic acid?
The InChIKey is KTUWSJLOKZNOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO7S2/c1-2-3-4-7-16-12-5-6-14(25(21,22)23)11-8-10(24(18,19)20)9-13(17)15(11)12/h5-6,8-9,16-17H,2-4,7H2,1H3,(H,18,19,20)(H,21,22,23).
What are the key properties of 5-hydroxy-4-(pentylamino)naphthalene-1,7-disulfonic acid?
5-hydroxy-4-(pentylamino)naphthalene-1,7-disulfonic acid has a molecular weight of 389.45 g/mol, XLogP of 2.64, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-(pentylamino)naphthalene-1,7-disulfonic acid is sourced from PubChem (CID 88684321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).