2-[diazo-(6-nonylnaphthalen-2-yl)sulfonylmethyl]sulfonyl-6-nonylnaphthalene

C39H50N2O4S2 — CID 22062539

IUPAC2-[diazo-(6-nonylnaphthalen-2-yl)sulfonylmethyl]sulfonyl-6-nonylnaphthalene
SMILESCCCCCCCCCc1ccc2cc(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c3ccc4cc(CCCCCCCCC)ccc4c3)ccc2c1
InChIInChI=1S/C39H50N2O4S2/c1-3-5-7-9-11-13-15-17-31-19-21-35-29-37(25-23-33(35)27-31)46(42,43)39(41-40)47(44,45)38-26-24-34-28-32(20-22-36(34)30-38)18-16-14-12-10-8-6-4-2/h19-30H,3-18H2,1-2H3
InChIKeyNVEXMBCRIJEADI-UHFFFAOYSA-N
MW674.97 g/mol
LogP10.41
Rot. Bonds18

About 2-[diazo-(6-nonylnaphthalen-2-yl)sulfonylmethyl]sulfonyl-6-nonylnaphthalene

2-[diazo-(6-nonylnaphthalen-2-yl)sulfonylmethyl]sulfonyl-6-nonylnaphthalene (PubChem CID 22062539) has the molecular formula C39H50N2O4S2 and a molecular weight of 674.97 g/mol. Its IUPAC name is 2-[diazo-(6-nonylnaphthalen-2-yl)sulfonylmethyl]sulfonyl-6-nonylnaphthalene.

Molecular Properties

Compound Name2-[diazo-(6-nonylnaphthalen-2-yl)sulfonylmethyl]sulfonyl-6-nonylnaphthalene
PubChem CID22062539
Molecular FormulaC39H50N2O4S2
Molecular Weight674.97 g/mol
Exact Mass674.32
IUPAC Name2-[diazo-(6-nonylnaphthalen-2-yl)sulfonylmethyl]sulfonyl-6-nonylnaphthalene
SMILESCCCCCCCCCc1ccc2cc(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c3ccc4cc(CCCCCCCCC)ccc4c3)ccc2c1
InChIInChI=1S/C39H50N2O4S2/c1-3-5-7-9-11-13-15-17-31-19-21-35-29-37(25-23-33(35)27-31)46(42,43)39(41-40)47(44,45)38-26-24-34-28-32(20-22-36(34)30-38)18-16-14-12-10-8-6-4-2/h19-30H,3-18H2,1-2H3
InChIKeyNVEXMBCRIJEADI-UHFFFAOYSA-N
XLogP10.41
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.97
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[diazo-(4-heptylphenyl)sulfonylmethyl]sulfonyl-4-heptylbenzene
CID 23437501
6-tridecylnaphthalene-2-sulfonic acid
CID 101315100
potassium 7-tetradecylnaphthalene-2-sulfonate
CID 101317266
1-[diazo-(4-dodecoxyphenyl)sulfonylmethyl]sulfonyl-4-dodecoxybenzene
CID 23437450
1-[diazo-(4-nonoxyphenyl)sulfonylmethyl]sulfonyl-4-nonoxybenzene
CID 23437471
4-[diazo-(3-methyl-4-octoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-1-octoxybenzene
CID 23437445
6-octylnaphthalen-2-ol;trifluoromethanesulfonic acid
CID 88501838
3,7-di(heptadecyl)naphthalene-2-sulfonic acid
CID 101319819
3,6-di(tridecyl)naphthalene-2-sulfonic acid
CID 101319649
4,6-di(tridecyl)naphthalene-2-sulfonic acid
CID 101319657
2-octylanthracene
CID 23131226
4-pentatetracontylbenzenesulfonic acid
CID 101306652

Frequently Asked Questions

What is the IUPAC name of 2-[diazo-(6-nonylnaphthalen-2-yl)sulfonylmethyl]sulfonyl-6-nonylnaphthalene?
The IUPAC name of 2-[diazo-(6-nonylnaphthalen-2-yl)sulfonylmethyl]sulfonyl-6-nonylnaphthalene (CID 22062539) is 2-[diazo-(6-nonylnaphthalen-2-yl)sulfonylmethyl]sulfonyl-6-nonylnaphthalene.
What is the SMILES notation for 2-[diazo-(6-nonylnaphthalen-2-yl)sulfonylmethyl]sulfonyl-6-nonylnaphthalene?
The canonical SMILES for 2-[diazo-(6-nonylnaphthalen-2-yl)sulfonylmethyl]sulfonyl-6-nonylnaphthalene is CCCCCCCCCc1ccc2cc(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c3ccc4cc(CCCCCCCCC)ccc4c3)ccc2c1.
What is the InChIKey of 2-[diazo-(6-nonylnaphthalen-2-yl)sulfonylmethyl]sulfonyl-6-nonylnaphthalene?
The InChIKey is NVEXMBCRIJEADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N2O4S2/c1-3-5-7-9-11-13-15-17-31-19-21-35-29-37(25-23-33(35)27-31)46(42,43)39(41-40)47(44,45)38-26-24-34-28-32(20-22-36(34)30-38)18-16-14-12-10-8-6-4-2/h19-30H,3-18H2,1-2H3.
What are the key properties of 2-[diazo-(6-nonylnaphthalen-2-yl)sulfonylmethyl]sulfonyl-6-nonylnaphthalene?
2-[diazo-(6-nonylnaphthalen-2-yl)sulfonylmethyl]sulfonyl-6-nonylnaphthalene has a molecular weight of 674.97 g/mol, XLogP of 10.41, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[diazo-(6-nonylnaphthalen-2-yl)sulfonylmethyl]sulfonyl-6-nonylnaphthalene is sourced from PubChem (CID 22062539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).