1,2-di(pentadecyl)naphthalene;sulfuric acid

C40H70O4S — CID 172768972

IUPAC1,2-di(pentadecyl)naphthalene;sulfuric acid
SMILESCCCCCCCCCCCCCCCc1ccc2ccccc2c1CCCCCCCCCCCCCCC.O=S(=O)(O)O
InChIInChI=1S/C40H68.H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-37-35-36-38-32-29-30-34-40(38)39(37)33-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5(2,3)4/h29-30,32,34-36H,3-28,31,33H2,1-2H3;(H2,1,2,3,4)
InChIKeyMRQZUHRJNWIQTQ-UHFFFAOYSA-N
MW647.06 g/mol
LogP13.45
Rot. Bonds28

About 1,2-di(pentadecyl)naphthalene;sulfuric acid

1,2-di(pentadecyl)naphthalene;sulfuric acid (PubChem CID 172768972) has the molecular formula C40H70O4S and a molecular weight of 647.06 g/mol. Its IUPAC name is 1,2-di(pentadecyl)naphthalene;sulfuric acid.

Molecular Properties

Compound Name1,2-di(pentadecyl)naphthalene;sulfuric acid
PubChem CID172768972
Molecular FormulaC40H70O4S
Molecular Weight647.06 g/mol
Exact Mass646.50
IUPAC Name1,2-di(pentadecyl)naphthalene;sulfuric acid
SMILESCCCCCCCCCCCCCCCc1ccc2ccccc2c1CCCCCCCCCCCCCCC.O=S(=O)(O)O
InChIInChI=1S/C40H68.H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-37-35-36-38-32-29-30-34-40(38)39(37)33-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5(2,3)4/h29-30,32,34-36H,3-28,31,33H2,1-2H3;(H2,1,2,3,4)
InChIKeyMRQZUHRJNWIQTQ-UHFFFAOYSA-N
XLogP13.45
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.06
LogP ≤ 513.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1,2-didecylnaphthalene
CID 22410831
1,2-di(icosyl)naphthalene
CID 90782201
CID 66933436
CID 66933436
CID 162312155
CID 162312155
2-hexyl-1-propylnaphthalene
CID 173300538
2-pentyl-1-propylnaphthalene
CID 173391876
1-nonylnaphthalene;sulfuric acid
CID 172712573
1-nonylnaphthalene;sulfuric acid
CID 154996092
1-octadecylnaphthalene;sulfuric acid
CID 172709808
1,2-dibutylnaphthalene;naphthalene
CID 157292740
1-pentylnaphthalene;sulfuric acid
CID 172842201
CID 87495207
CID 87495207

Frequently Asked Questions

What is the IUPAC name of 1,2-di(pentadecyl)naphthalene;sulfuric acid?
The IUPAC name of 1,2-di(pentadecyl)naphthalene;sulfuric acid (CID 172768972) is 1,2-di(pentadecyl)naphthalene;sulfuric acid.
What is the SMILES notation for 1,2-di(pentadecyl)naphthalene;sulfuric acid?
The canonical SMILES for 1,2-di(pentadecyl)naphthalene;sulfuric acid is CCCCCCCCCCCCCCCc1ccc2ccccc2c1CCCCCCCCCCCCCCC.O=S(=O)(O)O.
What is the InChIKey of 1,2-di(pentadecyl)naphthalene;sulfuric acid?
The InChIKey is MRQZUHRJNWIQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H68.H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-37-35-36-38-32-29-30-34-40(38)39(37)33-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5(2,3)4/h29-30,32,34-36H,3-28,31,33H2,1-2H3;(H2,1,2,3,4).
What are the key properties of 1,2-di(pentadecyl)naphthalene;sulfuric acid?
1,2-di(pentadecyl)naphthalene;sulfuric acid has a molecular weight of 647.06 g/mol, XLogP of 13.45, 28 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-di(pentadecyl)naphthalene;sulfuric acid is sourced from PubChem (CID 172768972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).