2,3-di(nonyl)naphthalene-1-sulfonic acid;2-methylpentane-1,1-diamine

C34H60N2O3S — CID 87528492

IUPAC2,3-di(nonyl)naphthalene-1-sulfonic acid;2-methylpentane-1,1-diamine
SMILESCCCC(C)C(N)N.CCCCCCCCCc1cc2ccccc2c(S(=O)(=O)O)c1CCCCCCCCC
InChIInChI=1S/C28H44O3S.C6H16N2/c1-3-5-7-9-11-13-15-19-24-23-25-20-17-18-22-27(25)28(32(29,30)31)26(24)21-16-14-12-10-8-6-4-2;1-3-4-5(2)6(7)8/h17-18,20,22-23H,3-16,19,21H2,1-2H3,(H,29,30,31);5-6H,3-4,7-8H2,1-2H3
InChIKeyOVPKENWPOZIWKF-UHFFFAOYSA-N
MW576.93 g/mol
LogP9.34
Rot. Bonds20

About 2,3-di(nonyl)naphthalene-1-sulfonic acid;2-methylpentane-1,1-diamine

2,3-di(nonyl)naphthalene-1-sulfonic acid;2-methylpentane-1,1-diamine (PubChem CID 87528492) has the molecular formula C34H60N2O3S and a molecular weight of 576.93 g/mol. Its IUPAC name is 2,3-di(nonyl)naphthalene-1-sulfonic acid;2-methylpentane-1,1-diamine.

Molecular Properties

Compound Name2,3-di(nonyl)naphthalene-1-sulfonic acid;2-methylpentane-1,1-diamine
PubChem CID87528492
Molecular FormulaC34H60N2O3S
Molecular Weight576.93 g/mol
Exact Mass576.43
IUPAC Name2,3-di(nonyl)naphthalene-1-sulfonic acid;2-methylpentane-1,1-diamine
SMILESCCCC(C)C(N)N.CCCCCCCCCc1cc2ccccc2c(S(=O)(=O)O)c1CCCCCCCCC
InChIInChI=1S/C28H44O3S.C6H16N2/c1-3-5-7-9-11-13-15-19-24-23-25-20-17-18-22-27(25)28(32(29,30)31)26(24)21-16-14-12-10-8-6-4-2;1-3-4-5(2)6(7)8/h17-18,20,22-23H,3-16,19,21H2,1-2H3,(H,29,30,31);5-6H,3-4,7-8H2,1-2H3
InChIKeyOVPKENWPOZIWKF-UHFFFAOYSA-N
XLogP9.34
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.93
LogP ≤ 59.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

calcium;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride
CID 173226904
2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde
CID 130237556
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
azane;2,3-bis(10-methylundecyl)naphthalene-1-sulfonic acid
CID 138400443
CID 87740772
CID 87740772
2,3-di(nonyl)naphthalene-1-sulfonamide
CID 163976161
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
dicalcium;tetrakis(2,3-di(nonyl)naphthalene-1-sulfonate)
CID 139618669
sodium 2,3-di(heptadecyl)naphthalene-1-sulfonate
CID 122612411

Frequently Asked Questions

What is the IUPAC name of 2,3-di(nonyl)naphthalene-1-sulfonic acid;2-methylpentane-1,1-diamine?
The IUPAC name of 2,3-di(nonyl)naphthalene-1-sulfonic acid;2-methylpentane-1,1-diamine (CID 87528492) is 2,3-di(nonyl)naphthalene-1-sulfonic acid;2-methylpentane-1,1-diamine.
What is the SMILES notation for 2,3-di(nonyl)naphthalene-1-sulfonic acid;2-methylpentane-1,1-diamine?
The canonical SMILES for 2,3-di(nonyl)naphthalene-1-sulfonic acid;2-methylpentane-1,1-diamine is CCCC(C)C(N)N.CCCCCCCCCc1cc2ccccc2c(S(=O)(=O)O)c1CCCCCCCCC.
What is the InChIKey of 2,3-di(nonyl)naphthalene-1-sulfonic acid;2-methylpentane-1,1-diamine?
The InChIKey is OVPKENWPOZIWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O3S.C6H16N2/c1-3-5-7-9-11-13-15-19-24-23-25-20-17-18-22-27(25)28(32(29,30)31)26(24)21-16-14-12-10-8-6-4-2;1-3-4-5(2)6(7)8/h17-18,20,22-23H,3-16,19,21H2,1-2H3,(H,29,30,31);5-6H,3-4,7-8H2,1-2H3.
What are the key properties of 2,3-di(nonyl)naphthalene-1-sulfonic acid;2-methylpentane-1,1-diamine?
2,3-di(nonyl)naphthalene-1-sulfonic acid;2-methylpentane-1,1-diamine has a molecular weight of 576.93 g/mol, XLogP of 9.34, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(nonyl)naphthalene-1-sulfonic acid;2-methylpentane-1,1-diamine is sourced from PubChem (CID 87528492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).