[[cyano-(4-methylsulfanylphenyl)methylidene]amino] 2-dodecylbenzenesulfonate

C27H36N2O3S2 — CID 139743193

IUPAC[[cyano-(4-methylsulfanylphenyl)methylidene]amino] 2-dodecylbenzenesulfonate
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)ON=C(C#N)c1ccc(SC)cc1
InChIInChI=1S/C27H36N2O3S2/c1-3-4-5-6-7-8-9-10-11-12-15-24-16-13-14-17-27(24)34(30,31)32-29-26(22-28)23-18-20-25(33-2)21-19-23/h13-14,16-21H,3-12,15H2,1-2H3
InChIKeyHCPYWVLCOXSNNS-UHFFFAOYSA-N
MW500.73 g/mol
LogP7.51
Rot. Bonds16

About [[cyano-(4-methylsulfanylphenyl)methylidene]amino] 2-dodecylbenzenesulfonate

[[cyano-(4-methylsulfanylphenyl)methylidene]amino] 2-dodecylbenzenesulfonate (PubChem CID 139743193) has the molecular formula C27H36N2O3S2 and a molecular weight of 500.73 g/mol. Its IUPAC name is [[cyano-(4-methylsulfanylphenyl)methylidene]amino] 2-dodecylbenzenesulfonate.

Molecular Properties

Compound Name[[cyano-(4-methylsulfanylphenyl)methylidene]amino] 2-dodecylbenzenesulfonate
PubChem CID139743193
Molecular FormulaC27H36N2O3S2
Molecular Weight500.73 g/mol
Exact Mass500.22
IUPAC Name[[cyano-(4-methylsulfanylphenyl)methylidene]amino] 2-dodecylbenzenesulfonate
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)ON=C(C#N)c1ccc(SC)cc1
InChIInChI=1S/C27H36N2O3S2/c1-3-4-5-6-7-8-9-10-11-12-15-24-16-13-14-17-27(24)34(30,31)32-29-26(22-28)23-18-20-25(33-2)21-19-23/h13-14,16-21H,3-12,15H2,1-2H3
InChIKeyHCPYWVLCOXSNNS-UHFFFAOYSA-N
XLogP7.51
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.73
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

lithium 2-dodecylbenzenesulfonic acid
CID 22564411
2-docosylbenzenesulfonic acid
CID 14818387
cadmium;2-dodecylbenzenesulfonic acid
CID 88779512
sodium 2-decylbenzenesulfonic acid
CID 23072893
2-dodecylbenzenesulfonic acid;iron
CID 87235143
2-dodecylbenzenesulfonic acid;methane
CID 160798835
2-dodecylbenzenesulfonic acid;gadolinium
CID 174982312
sodium;2-hexadecylbenzenesulfonic acid;hydride
CID 173023486
calcium;hydride;2-octylbenzenesulfonic acid
CID 175405346
2-nonylbenzenesulfonamide
CID 70447042
2-dodecylbenzenesulfonyl bromide
CID 175762421
sodium 2-tridecylbenzenesulfonate
CID 23699607

Frequently Asked Questions

What is the IUPAC name of [[cyano-(4-methylsulfanylphenyl)methylidene]amino] 2-dodecylbenzenesulfonate?
The IUPAC name of [[cyano-(4-methylsulfanylphenyl)methylidene]amino] 2-dodecylbenzenesulfonate (CID 139743193) is [[cyano-(4-methylsulfanylphenyl)methylidene]amino] 2-dodecylbenzenesulfonate.
What is the SMILES notation for [[cyano-(4-methylsulfanylphenyl)methylidene]amino] 2-dodecylbenzenesulfonate?
The canonical SMILES for [[cyano-(4-methylsulfanylphenyl)methylidene]amino] 2-dodecylbenzenesulfonate is CCCCCCCCCCCCc1ccccc1S(=O)(=O)ON=C(C#N)c1ccc(SC)cc1.
What is the InChIKey of [[cyano-(4-methylsulfanylphenyl)methylidene]amino] 2-dodecylbenzenesulfonate?
The InChIKey is HCPYWVLCOXSNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O3S2/c1-3-4-5-6-7-8-9-10-11-12-15-24-16-13-14-17-27(24)34(30,31)32-29-26(22-28)23-18-20-25(33-2)21-19-23/h13-14,16-21H,3-12,15H2,1-2H3.
What are the key properties of [[cyano-(4-methylsulfanylphenyl)methylidene]amino] 2-dodecylbenzenesulfonate?
[[cyano-(4-methylsulfanylphenyl)methylidene]amino] 2-dodecylbenzenesulfonate has a molecular weight of 500.73 g/mol, XLogP of 7.51, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[cyano-(4-methylsulfanylphenyl)methylidene]amino] 2-dodecylbenzenesulfonate is sourced from PubChem (CID 139743193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).