zinc bis(N-[(2,3-dihexylphenyl)disulfanyl]carbamate)

C38H60N2O4S4Zn — CID 87878467

IUPACzinc bis(N-[(2,3-dihexylphenyl)disulfanyl]carbamate)
SMILESCCCCCCc1cccc(SSNC(=O)[O-])c1CCCCCC.CCCCCCc1cccc(SSNC(=O)[O-])c1CCCCCC.[Zn+2]
InChIInChI=1S/2C19H31NO2S2.Zn/c2*1-3-5-7-9-12-16-13-11-15-18(23-24-20-19(21)22)17(16)14-10-8-6-4-2;/h2*11,13,15,20H,3-10,12,14H2,1-2H3,(H,21,22);/q;;+2/p-2
InChIKeyQAJKSPXWUCPIDG-UHFFFAOYSA-L
MW802.57 g/mol
LogP11.04
Rot. Bonds26

About zinc bis(N-[(2,3-dihexylphenyl)disulfanyl]carbamate)

zinc bis(N-[(2,3-dihexylphenyl)disulfanyl]carbamate) (PubChem CID 87878467) has the molecular formula C38H60N2O4S4Zn and a molecular weight of 802.57 g/mol. Its IUPAC name is zinc bis(N-[(2,3-dihexylphenyl)disulfanyl]carbamate).

Molecular Properties

Compound Namezinc bis(N-[(2,3-dihexylphenyl)disulfanyl]carbamate)
PubChem CID87878467
Molecular FormulaC38H60N2O4S4Zn
Molecular Weight802.57 g/mol
Exact Mass800.27
IUPAC Namezinc bis(N-[(2,3-dihexylphenyl)disulfanyl]carbamate)
SMILESCCCCCCc1cccc(SSNC(=O)[O-])c1CCCCCC.CCCCCCc1cccc(SSNC(=O)[O-])c1CCCCCC.[Zn+2]
InChIInChI=1S/2C19H31NO2S2.Zn/c2*1-3-5-7-9-12-16-13-11-15-18(23-24-20-19(21)22)17(16)14-10-8-6-4-2;/h2*11,13,15,20H,3-10,12,14H2,1-2H3,(H,21,22);/q;;+2/p-2
InChIKeyQAJKSPXWUCPIDG-UHFFFAOYSA-L
XLogP11.04
TPSA104.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.57
LogP ≤ 511.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2,3-dioctylphenyl)disulfanyl]carbamic acid
CID 87984769
zinc bis(N-[(2,3-dipropylphenyl)disulfanyl]carbamate)
CID 87878446
1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1-ethyl-2,3-dihexadecylbenzene
CID 154356590
1,2-dibutyl-3-dodecylbenzene
CID 91050964
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
(2,3-didodecylphenyl)carbamic acid
CID 151626949
(2,3-dihexylphenyl)carbamic acid
CID 67251451
sulfuric acid;1,2,3-trihexadecylbenzene
CID 172861060
sulfuric acid;1,2,3-trioctylbenzene
CID 172814095
(2,3-diheptylphenyl) carbamodithioate;molybdenum
CID 87835431

Frequently Asked Questions

What is the IUPAC name of zinc bis(N-[(2,3-dihexylphenyl)disulfanyl]carbamate)?
The IUPAC name of zinc bis(N-[(2,3-dihexylphenyl)disulfanyl]carbamate) (CID 87878467) is zinc bis(N-[(2,3-dihexylphenyl)disulfanyl]carbamate).
What is the SMILES notation for zinc bis(N-[(2,3-dihexylphenyl)disulfanyl]carbamate)?
The canonical SMILES for zinc bis(N-[(2,3-dihexylphenyl)disulfanyl]carbamate) is CCCCCCc1cccc(SSNC(=O)[O-])c1CCCCCC.CCCCCCc1cccc(SSNC(=O)[O-])c1CCCCCC.[Zn+2].
What is the InChIKey of zinc bis(N-[(2,3-dihexylphenyl)disulfanyl]carbamate)?
The InChIKey is QAJKSPXWUCPIDG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H31NO2S2.Zn/c2*1-3-5-7-9-12-16-13-11-15-18(23-24-20-19(21)22)17(16)14-10-8-6-4-2;/h2*11,13,15,20H,3-10,12,14H2,1-2H3,(H,21,22);/q;;+2/p-2.
What are the key properties of zinc bis(N-[(2,3-dihexylphenyl)disulfanyl]carbamate)?
zinc bis(N-[(2,3-dihexylphenyl)disulfanyl]carbamate) has a molecular weight of 802.57 g/mol, XLogP of 11.04, 26 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(N-[(2,3-dihexylphenyl)disulfanyl]carbamate) is sourced from PubChem (CID 87878467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).