4-amino-3-decylnaphthalene-1,2-disulfonic acid

C20H29NO6S2 — CID 163283825

IUPAC4-amino-3-decylnaphthalene-1,2-disulfonic acid
SMILESCCCCCCCCCCc1c(S(=O)(=O)O)c(S(=O)(=O)O)c2ccccc2c1N
InChIInChI=1S/C20H29NO6S2/c1-2-3-4-5-6-7-8-9-14-17-18(21)15-12-10-11-13-16(15)19(28(22,23)24)20(17)29(25,26)27/h10-13H,2-9,14,21H2,1H3,(H,22,23,24)(H,25,26,27)
InChIKeyADEMVVHMTVJZNQ-UHFFFAOYSA-N
MW443.59 g/mol
LogP4.60
Rot. Bonds11

About 4-amino-3-decylnaphthalene-1,2-disulfonic acid

4-amino-3-decylnaphthalene-1,2-disulfonic acid (PubChem CID 163283825) has the molecular formula C20H29NO6S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 4-amino-3-decylnaphthalene-1,2-disulfonic acid.

Molecular Properties

Compound Name4-amino-3-decylnaphthalene-1,2-disulfonic acid
PubChem CID163283825
Molecular FormulaC20H29NO6S2
Molecular Weight443.59 g/mol
Exact Mass443.14
IUPAC Name4-amino-3-decylnaphthalene-1,2-disulfonic acid
SMILESCCCCCCCCCCc1c(S(=O)(=O)O)c(S(=O)(=O)O)c2ccccc2c1N
InChIInChI=1S/C20H29NO6S2/c1-2-3-4-5-6-7-8-9-14-17-18(21)15-12-10-11-13-16(15)19(28(22,23)24)20(17)29(25,26)27/h10-13H,2-9,14,21H2,1H3,(H,22,23,24)(H,25,26,27)
InChIKeyADEMVVHMTVJZNQ-UHFFFAOYSA-N
XLogP4.60
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-amino-3-decylnaphthalene-1,2-disulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hexylnaphthalene-1,2,3-trisulfonic acid
CID 18944600
2,3-di(nonyl)-4-octylnaphthalene-1-sulfonic acid
CID 150689827
2,3,4-tridodecylnaphthalene-1-sulfonic acid
CID 18433927
3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2-methylbenzenesulfonic acid
CID 88513598
formaldehyde;2,3,4-tripentylnaphthalene-1-sulfonic acid
CID 130237528
3,4-dioctylnaphthalene-1,2-disulfonic acid;phenylmethoxymethylbenzene
CID 88699384
2-methoxy-3,4-di(nonyl)naphthalene-1-sulfonic acid
CID 20574290
3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2,3-di(nonyl)naphthalene-1-sulfonic acid
CID 161462295
2,4-di(undecyl)naphthalene-1-sulfonic acid
CID 101319059
10-octylanthracen-9-amine
CID 87887624
1,3-dioctylnaphthalene-2-sulfonic acid
CID 101319467
3-octylnaphthalene-1,2-disulfonic acid
CID 18944571

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-decylnaphthalene-1,2-disulfonic acid?
The IUPAC name of 4-amino-3-decylnaphthalene-1,2-disulfonic acid (CID 163283825) is 4-amino-3-decylnaphthalene-1,2-disulfonic acid.
What is the SMILES notation for 4-amino-3-decylnaphthalene-1,2-disulfonic acid?
The canonical SMILES for 4-amino-3-decylnaphthalene-1,2-disulfonic acid is CCCCCCCCCCc1c(S(=O)(=O)O)c(S(=O)(=O)O)c2ccccc2c1N.
What is the InChIKey of 4-amino-3-decylnaphthalene-1,2-disulfonic acid?
The InChIKey is ADEMVVHMTVJZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO6S2/c1-2-3-4-5-6-7-8-9-14-17-18(21)15-12-10-11-13-16(15)19(28(22,23)24)20(17)29(25,26)27/h10-13H,2-9,14,21H2,1H3,(H,22,23,24)(H,25,26,27).
What are the key properties of 4-amino-3-decylnaphthalene-1,2-disulfonic acid?
4-amino-3-decylnaphthalene-1,2-disulfonic acid has a molecular weight of 443.59 g/mol, XLogP of 4.60, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-decylnaphthalene-1,2-disulfonic acid is sourced from PubChem (CID 163283825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).