(4E,5Z,8Z)-2-buta-1,3-dien-2-ylsulfanyl-7-methylidene-4-[(Z)-2-methylidenepent-3-enylidene]-N-[(1Z,5Z)-4-methyl-3-methylidenehepta-1,5-dienyl]deca-1,5,8-trien-3-imine

C30H37NS — CID 170293156

IUPAC(4E,5Z,8Z)-2-buta-1,3-dien-2-ylsulfanyl-7-methylidene-4-[(Z)-2-methylidenepent-3-enylidene]-N-[(1Z,5Z)-4-methyl-3-methylidenehepta-1,5-dienyl]deca-1,5,8-trien-3-imine
SMILESC=CC(=C)SC(=C)C(=N\C=C/C(=C)C(C)/C=C\C)/C(/C=C\C(=C)/C=C\C)=C\C(=C)/C=C\C
InChIInChI=1S/C30H37NS/c1-11-15-23(5)18-19-29(22-24(6)16-12-2)30(28(10)32-27(9)14-4)31-21-20-26(8)25(7)17-13-3/h11-22,25H,4-6,8-10H2,1-3,7H3/b15-11-,16-12-,17-13-,19-18-,21-20-,29-22+,31-30+
InChIKeyQQSNUCDAKLTILM-XRSBVRINSA-N
MW443.70 g/mol
LogP9.40
Rot. Bonds14

About (4E,5Z,8Z)-2-buta-1,3-dien-2-ylsulfanyl-7-methylidene-4-[(Z)-2-methylidenepent-3-enylidene]-N-[(1Z,5Z)-4-methyl-3-methylidenehepta-1,5-dienyl]deca-1,5,8-trien-3-imine

(4E,5Z,8Z)-2-buta-1,3-dien-2-ylsulfanyl-7-methylidene-4-[(Z)-2-methylidenepent-3-enylidene]-N-[(1Z,5Z)-4-methyl-3-methylidenehepta-1,5-dienyl]deca-1,5,8-trien-3-imine (PubChem CID 170293156) has the molecular formula C30H37NS and a molecular weight of 443.70 g/mol. Its IUPAC name is (4E,5Z,8Z)-2-buta-1,3-dien-2-ylsulfanyl-7-methylidene-4-[(Z)-2-methylidenepent-3-enylidene]-N-[(1Z,5Z)-4-methyl-3-methylidenehepta-1,5-dienyl]deca-1,5,8-trien-3-imine.

Molecular Properties

Compound Name(4E,5Z,8Z)-2-buta-1,3-dien-2-ylsulfanyl-7-methylidene-4-[(Z)-2-methylidenepent-3-enylidene]-N-[(1Z,5Z)-4-methyl-3-methylidenehepta-1,5-dienyl]deca-1,5,8-trien-3-imine
PubChem CID170293156
Molecular FormulaC30H37NS
Molecular Weight443.70 g/mol
Exact Mass443.26
IUPAC Name(4E,5Z,8Z)-2-buta-1,3-dien-2-ylsulfanyl-7-methylidene-4-[(Z)-2-methylidenepent-3-enylidene]-N-[(1Z,5Z)-4-methyl-3-methylidenehepta-1,5-dienyl]deca-1,5,8-trien-3-imine
SMILESC=CC(=C)SC(=C)C(=N\C=C/C(=C)C(C)/C=C\C)/C(/C=C\C(=C)/C=C\C)=C\C(=C)/C=C\C
InChIInChI=1S/C30H37NS/c1-11-15-23(5)18-19-29(22-24(6)16-12-2)30(28(10)32-27(9)14-4)31-21-20-26(8)25(7)17-13-3/h11-22,25H,4-6,8-10H2,1-3,7H3/b15-11-,16-12-,17-13-,19-18-,21-20-,29-22+,31-30+
InChIKeyQQSNUCDAKLTILM-XRSBVRINSA-N
XLogP9.40
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.70
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E,5Z,8Z)-2-buta-1,3-dien-2-ylsulfanyl-7-methylidene-4-[(Z)-2-methylidenepent-3-enylidene]-N-[(1Z,5Z)-4-methyl-3-methylidenehepta-1,5-dienyl]deca-1,5,8-trien-3-imine?
The IUPAC name of (4E,5Z,8Z)-2-buta-1,3-dien-2-ylsulfanyl-7-methylidene-4-[(Z)-2-methylidenepent-3-enylidene]-N-[(1Z,5Z)-4-methyl-3-methylidenehepta-1,5-dienyl]deca-1,5,8-trien-3-imine (CID 170293156) is (4E,5Z,8Z)-2-buta-1,3-dien-2-ylsulfanyl-7-methylidene-4-[(Z)-2-methylidenepent-3-enylidene]-N-[(1Z,5Z)-4-methyl-3-methylidenehepta-1,5-dienyl]deca-1,5,8-trien-3-imine.
What is the SMILES notation for (4E,5Z,8Z)-2-buta-1,3-dien-2-ylsulfanyl-7-methylidene-4-[(Z)-2-methylidenepent-3-enylidene]-N-[(1Z,5Z)-4-methyl-3-methylidenehepta-1,5-dienyl]deca-1,5,8-trien-3-imine?
The canonical SMILES for (4E,5Z,8Z)-2-buta-1,3-dien-2-ylsulfanyl-7-methylidene-4-[(Z)-2-methylidenepent-3-enylidene]-N-[(1Z,5Z)-4-methyl-3-methylidenehepta-1,5-dienyl]deca-1,5,8-trien-3-imine is C=CC(=C)SC(=C)C(=N\C=C/C(=C)C(C)/C=C\C)/C(/C=C\C(=C)/C=C\C)=C\C(=C)/C=C\C.
What is the InChIKey of (4E,5Z,8Z)-2-buta-1,3-dien-2-ylsulfanyl-7-methylidene-4-[(Z)-2-methylidenepent-3-enylidene]-N-[(1Z,5Z)-4-methyl-3-methylidenehepta-1,5-dienyl]deca-1,5,8-trien-3-imine?
The InChIKey is QQSNUCDAKLTILM-XRSBVRINSA-N. The full InChI is InChI=1S/C30H37NS/c1-11-15-23(5)18-19-29(22-24(6)16-12-2)30(28(10)32-27(9)14-4)31-21-20-26(8)25(7)17-13-3/h11-22,25H,4-6,8-10H2,1-3,7H3/b15-11-,16-12-,17-13-,19-18-,21-20-,29-22+,31-30+.
What are the key properties of (4E,5Z,8Z)-2-buta-1,3-dien-2-ylsulfanyl-7-methylidene-4-[(Z)-2-methylidenepent-3-enylidene]-N-[(1Z,5Z)-4-methyl-3-methylidenehepta-1,5-dienyl]deca-1,5,8-trien-3-imine?
(4E,5Z,8Z)-2-buta-1,3-dien-2-ylsulfanyl-7-methylidene-4-[(Z)-2-methylidenepent-3-enylidene]-N-[(1Z,5Z)-4-methyl-3-methylidenehepta-1,5-dienyl]deca-1,5,8-trien-3-imine has a molecular weight of 443.70 g/mol, XLogP of 9.40, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5Z,8Z)-2-buta-1,3-dien-2-ylsulfanyl-7-methylidene-4-[(Z)-2-methylidenepent-3-enylidene]-N-[(1Z,5Z)-4-methyl-3-methylidenehepta-1,5-dienyl]deca-1,5,8-trien-3-imine is sourced from PubChem (CID 170293156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).