azane;2,3-bis(10-methylundecyl)naphthalene-1-sulfonic acid

C34H59NO3S — CID 138400443

IUPACazane;2,3-bis(10-methylundecyl)naphthalene-1-sulfonic acid
SMILESCC(C)CCCCCCCCCc1cc2ccccc2c(S(=O)(=O)O)c1CCCCCCCCCC(C)C.N
InChIInChI=1S/C34H56O3S.H3N/c1-28(2)21-15-11-7-5-9-13-17-23-30-27-31-24-19-20-26-33(31)34(38(35,36)37)32(30)25-18-14-10-6-8-12-16-22-29(3)4;/h19-20,24,26-29H,5-18,21-23,25H2,1-4H3,(H,35,36,37);1H3
InChIKeyAKISBDVNSUUEIB-UHFFFAOYSA-N
MW561.92 g/mol
LogP10.89
Rot. Bonds21

About azane;2,3-bis(10-methylundecyl)naphthalene-1-sulfonic acid

azane;2,3-bis(10-methylundecyl)naphthalene-1-sulfonic acid (PubChem CID 138400443) has the molecular formula C34H59NO3S and a molecular weight of 561.92 g/mol. Its IUPAC name is azane;2,3-bis(10-methylundecyl)naphthalene-1-sulfonic acid.

Molecular Properties

Compound Nameazane;2,3-bis(10-methylundecyl)naphthalene-1-sulfonic acid
PubChem CID138400443
Molecular FormulaC34H59NO3S
Molecular Weight561.92 g/mol
Exact Mass561.42
IUPAC Nameazane;2,3-bis(10-methylundecyl)naphthalene-1-sulfonic acid
SMILESCC(C)CCCCCCCCCc1cc2ccccc2c(S(=O)(=O)O)c1CCCCCCCCCC(C)C.N
InChIInChI=1S/C34H56O3S.H3N/c1-28(2)21-15-11-7-5-9-13-17-23-30-27-31-24-19-20-26-33(31)34(38(35,36)37)32(30)25-18-14-10-6-8-12-16-22-29(3)4;/h19-20,24,26-29H,5-18,21-23,25H2,1-4H3,(H,35,36,37);1H3
InChIKeyAKISBDVNSUUEIB-UHFFFAOYSA-N
XLogP10.89
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.92
LogP ≤ 510.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze azane;2,3-bis(10-methylundecyl)naphthalene-1-sulfonic 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

calcium;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride
CID 173226904
2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde
CID 130237556
2,3-di(nonyl)naphthalene-1-sulfonic acid;2-methylpentane-1,1-diamine
CID 87528492
CID 87740772
CID 87740772
3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2,3-di(nonyl)naphthalene-1-sulfonic acid
CID 161462295
2,3-di(nonyl)naphthalene-1-sulfonic acid;N-ethylethanamine
CID 173222195
2-(4-methylpentyl)-3-propan-2-ylnaphthalene-1-sulfonic acid
CID 87211410
1,3-dioctylnaphthalene-2-sulfonic acid
CID 101319467
3-octylnaphthalene-1,2-disulfonic acid
CID 18944571
lithium 2,3-di(undecyl)naphthalene-1-sulfonate
CID 139620660
2,3-di(nonyl)naphthalene-1-sulfonamide
CID 163976161
2-(10-methylundecyl)benzenesulfonic acid
CID 14767697

Frequently Asked Questions

What is the IUPAC name of azane;2,3-bis(10-methylundecyl)naphthalene-1-sulfonic acid?
The IUPAC name of azane;2,3-bis(10-methylundecyl)naphthalene-1-sulfonic acid (CID 138400443) is azane;2,3-bis(10-methylundecyl)naphthalene-1-sulfonic acid.
What is the SMILES notation for azane;2,3-bis(10-methylundecyl)naphthalene-1-sulfonic acid?
The canonical SMILES for azane;2,3-bis(10-methylundecyl)naphthalene-1-sulfonic acid is CC(C)CCCCCCCCCc1cc2ccccc2c(S(=O)(=O)O)c1CCCCCCCCCC(C)C.N.
What is the InChIKey of azane;2,3-bis(10-methylundecyl)naphthalene-1-sulfonic acid?
The InChIKey is AKISBDVNSUUEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56O3S.H3N/c1-28(2)21-15-11-7-5-9-13-17-23-30-27-31-24-19-20-26-33(31)34(38(35,36)37)32(30)25-18-14-10-6-8-12-16-22-29(3)4;/h19-20,24,26-29H,5-18,21-23,25H2,1-4H3,(H,35,36,37);1H3.
What are the key properties of azane;2,3-bis(10-methylundecyl)naphthalene-1-sulfonic acid?
azane;2,3-bis(10-methylundecyl)naphthalene-1-sulfonic acid has a molecular weight of 561.92 g/mol, XLogP of 10.89, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2,3-bis(10-methylundecyl)naphthalene-1-sulfonic acid is sourced from PubChem (CID 138400443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).