N'-[C-[(Z)-2-aminopent-1-enyl]-N-methylcarbonimidoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene

C34H53N5OS — CID 165143414

IUPACN'-[C-[(Z)-2-aminopent-1-enyl]-N-methylcarbonimidoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene
SMILESC/C=C(\C)C(=O)N1CCc2c(/C(N)=N/C(/C=C(\N)CCC)=N/C)csc2C1.CCC(C)=C(C)/C=C\C=C/C(C)CC
InChIInChI=1S/C20H29N5OS.C14H24/c1-5-7-14(21)10-18(23-4)24-19(22)16-12-27-17-11-25(9-8-15(16)17)20(26)13(3)6-2;1-6-12(3)10-8-9-11-14(5)13(4)7-2/h6,10,12H,5,7-9,11,21H2,1-4H3,(H2,22,23,24);8-12H,6-7H2,1-5H3/b13-6+,14-10-;10-8-,11-9-,14-13?
InChIKeyVAGLXHMLNULNDD-YRTPGKBHSA-N
MW579.90 g/mol
LogP7.87
Rot. Bonds10

About N'-[C-[(Z)-2-aminopent-1-enyl]-N-methylcarbonimidoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene

N'-[C-[(Z)-2-aminopent-1-enyl]-N-methylcarbonimidoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene (PubChem CID 165143414) has the molecular formula C34H53N5OS and a molecular weight of 579.90 g/mol. Its IUPAC name is N'-[C-[(Z)-2-aminopent-1-enyl]-N-methylcarbonimidoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene.

Molecular Properties

Compound NameN'-[C-[(Z)-2-aminopent-1-enyl]-N-methylcarbonimidoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene
PubChem CID165143414
Molecular FormulaC34H53N5OS
Molecular Weight579.90 g/mol
Exact Mass579.40
IUPAC NameN'-[C-[(Z)-2-aminopent-1-enyl]-N-methylcarbonimidoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene
SMILESC/C=C(\C)C(=O)N1CCc2c(/C(N)=N/C(/C=C(\N)CCC)=N/C)csc2C1.CCC(C)=C(C)/C=C\C=C/C(C)CC
InChIInChI=1S/C20H29N5OS.C14H24/c1-5-7-14(21)10-18(23-4)24-19(22)16-12-27-17-11-25(9-8-15(16)17)20(26)13(3)6-2;1-6-12(3)10-8-9-11-14(5)13(4)7-2/h6,10,12H,5,7-9,11,21H2,1-4H3,(H2,22,23,24);8-12H,6-7H2,1-5H3/b13-6+,14-10-;10-8-,11-9-,14-13?
InChIKeyVAGLXHMLNULNDD-YRTPGKBHSA-N
XLogP7.87
TPSA97.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.90
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[C-[(Z)-2-aminopent-1-enyl]-N-methylcarbonimidoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene?
The IUPAC name of N'-[C-[(Z)-2-aminopent-1-enyl]-N-methylcarbonimidoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene (CID 165143414) is N'-[C-[(Z)-2-aminopent-1-enyl]-N-methylcarbonimidoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene.
What is the SMILES notation for N'-[C-[(Z)-2-aminopent-1-enyl]-N-methylcarbonimidoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene?
The canonical SMILES for N'-[C-[(Z)-2-aminopent-1-enyl]-N-methylcarbonimidoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene is C/C=C(\C)C(=O)N1CCc2c(/C(N)=N/C(/C=C(\N)CCC)=N/C)csc2C1.CCC(C)=C(C)/C=C\C=C/C(C)CC.
What is the InChIKey of N'-[C-[(Z)-2-aminopent-1-enyl]-N-methylcarbonimidoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene?
The InChIKey is VAGLXHMLNULNDD-YRTPGKBHSA-N. The full InChI is InChI=1S/C20H29N5OS.C14H24/c1-5-7-14(21)10-18(23-4)24-19(22)16-12-27-17-11-25(9-8-15(16)17)20(26)13(3)6-2;1-6-12(3)10-8-9-11-14(5)13(4)7-2/h6,10,12H,5,7-9,11,21H2,1-4H3,(H2,22,23,24);8-12H,6-7H2,1-5H3/b13-6+,14-10-;10-8-,11-9-,14-13?.
What are the key properties of N'-[C-[(Z)-2-aminopent-1-enyl]-N-methylcarbonimidoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene?
N'-[C-[(Z)-2-aminopent-1-enyl]-N-methylcarbonimidoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene has a molecular weight of 579.90 g/mol, XLogP of 7.87, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[C-[(Z)-2-aminopent-1-enyl]-N-methylcarbonimidoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene is sourced from PubChem (CID 165143414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).