2-[1-[6-[[(4Z,6Z)-3-methylidene-8-sulfanylnona-1,4,6-trien-2-yl]amino]hexylamino]ethenyl]cyclohepta-1,4-diene-1-thiol

C25H38N2S2 — CID 126714266

IUPAC2-[1-[6-[[(4Z,6Z)-3-methylidene-8-sulfanylnona-1,4,6-trien-2-yl]amino]hexylamino]ethenyl]cyclohepta-1,4-diene-1-thiol
SMILESC=C(/C=C\C=C/C(C)S)C(=C)NCCCCCCNC(=C)C1=C(S)CCC=CC1
InChIInChI=1S/C25H38N2S2/c1-20(14-10-11-15-21(2)28)22(3)26-18-12-5-6-13-19-27-23(4)24-16-8-7-9-17-25(24)29/h7-8,10-11,14-15,21,26-29H,1,3-6,9,12-13,16-19H2,2H3/b14-10-,15-11-
InChIKeyUTLNRCJHLSKEOR-HYQBVQLESA-N
MW430.73 g/mol
LogP6.66
Rot. Bonds14

About 2-[1-[6-[[(4Z,6Z)-3-methylidene-8-sulfanylnona-1,4,6-trien-2-yl]amino]hexylamino]ethenyl]cyclohepta-1,4-diene-1-thiol

2-[1-[6-[[(4Z,6Z)-3-methylidene-8-sulfanylnona-1,4,6-trien-2-yl]amino]hexylamino]ethenyl]cyclohepta-1,4-diene-1-thiol (PubChem CID 126714266) has the molecular formula C25H38N2S2 and a molecular weight of 430.73 g/mol. Its IUPAC name is 2-[1-[6-[[(4Z,6Z)-3-methylidene-8-sulfanylnona-1,4,6-trien-2-yl]amino]hexylamino]ethenyl]cyclohepta-1,4-diene-1-thiol.

Molecular Properties

Compound Name2-[1-[6-[[(4Z,6Z)-3-methylidene-8-sulfanylnona-1,4,6-trien-2-yl]amino]hexylamino]ethenyl]cyclohepta-1,4-diene-1-thiol
PubChem CID126714266
Molecular FormulaC25H38N2S2
Molecular Weight430.73 g/mol
Exact Mass430.25
IUPAC Name2-[1-[6-[[(4Z,6Z)-3-methylidene-8-sulfanylnona-1,4,6-trien-2-yl]amino]hexylamino]ethenyl]cyclohepta-1,4-diene-1-thiol
SMILESC=C(/C=C\C=C/C(C)S)C(=C)NCCCCCCNC(=C)C1=C(S)CCC=CC1
InChIInChI=1S/C25H38N2S2/c1-20(14-10-11-15-21(2)28)22(3)26-18-12-5-6-13-19-27-23(4)24-16-8-7-9-17-25(24)29/h7-8,10-11,14-15,21,26-29H,1,3-6,9,12-13,16-19H2,2H3/b14-10-,15-11-
InChIKeyUTLNRCJHLSKEOR-HYQBVQLESA-N
XLogP6.66
TPSA24.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.73
LogP ≤ 56.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[1-[6-[[(4Z,6Z)-3-methylidene-8-sulfanylnona-1,4,6-trien-2-yl]amino]hexylamino]ethenyl]cyclohepta-1,4-diene-1-thiol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[[(4Z,6Z)-3-methylidene-8-sulfanylnona-1,4,6-trien-2-yl]amino]hexylamino]ethenyl]cyclohepta-1,4-diene-1-thiol?
The IUPAC name of 2-[1-[6-[[(4Z,6Z)-3-methylidene-8-sulfanylnona-1,4,6-trien-2-yl]amino]hexylamino]ethenyl]cyclohepta-1,4-diene-1-thiol (CID 126714266) is 2-[1-[6-[[(4Z,6Z)-3-methylidene-8-sulfanylnona-1,4,6-trien-2-yl]amino]hexylamino]ethenyl]cyclohepta-1,4-diene-1-thiol.
What is the SMILES notation for 2-[1-[6-[[(4Z,6Z)-3-methylidene-8-sulfanylnona-1,4,6-trien-2-yl]amino]hexylamino]ethenyl]cyclohepta-1,4-diene-1-thiol?
The canonical SMILES for 2-[1-[6-[[(4Z,6Z)-3-methylidene-8-sulfanylnona-1,4,6-trien-2-yl]amino]hexylamino]ethenyl]cyclohepta-1,4-diene-1-thiol is C=C(/C=C\C=C/C(C)S)C(=C)NCCCCCCNC(=C)C1=C(S)CCC=CC1.
What is the InChIKey of 2-[1-[6-[[(4Z,6Z)-3-methylidene-8-sulfanylnona-1,4,6-trien-2-yl]amino]hexylamino]ethenyl]cyclohepta-1,4-diene-1-thiol?
The InChIKey is UTLNRCJHLSKEOR-HYQBVQLESA-N. The full InChI is InChI=1S/C25H38N2S2/c1-20(14-10-11-15-21(2)28)22(3)26-18-12-5-6-13-19-27-23(4)24-16-8-7-9-17-25(24)29/h7-8,10-11,14-15,21,26-29H,1,3-6,9,12-13,16-19H2,2H3/b14-10-,15-11-.
What are the key properties of 2-[1-[6-[[(4Z,6Z)-3-methylidene-8-sulfanylnona-1,4,6-trien-2-yl]amino]hexylamino]ethenyl]cyclohepta-1,4-diene-1-thiol?
2-[1-[6-[[(4Z,6Z)-3-methylidene-8-sulfanylnona-1,4,6-trien-2-yl]amino]hexylamino]ethenyl]cyclohepta-1,4-diene-1-thiol has a molecular weight of 430.73 g/mol, XLogP of 6.66, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-[[(4Z,6Z)-3-methylidene-8-sulfanylnona-1,4,6-trien-2-yl]amino]hexylamino]ethenyl]cyclohepta-1,4-diene-1-thiol is sourced from PubChem (CID 126714266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).