(3E,5E)-1-[4-[2-[7-ethenyl-6-[(Z)-prop-1-enyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]-1-nitrosoethyl]piperidin-1-yl]-N-methyl-6-methylsulfanylhepta-3,5-dien-1-imine

C27H37N5OS — CID 135228951

IUPAC(3E,5E)-1-[4-[2-[7-ethenyl-6-[(Z)-prop-1-enyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]-1-nitrosoethyl]piperidin-1-yl]-N-methyl-6-methylsulfanylhepta-3,5-dien-1-imine
SMILESC=CC1=C(/C=C\C)C(CC(N=O)C2CCN(/C(C/C=C/C=C(\C)SC)=N/C)CC2)n2cncc21
InChIInChI=1S/C27H37N5OS/c1-6-10-23-22(7-2)26-18-29-19-32(26)25(23)17-24(30-33)21-13-15-31(16-14-21)27(28-4)12-9-8-11-20(3)34-5/h6-11,18-19,21,24-25H,2,12-17H2,1,3-5H3/b9-8+,10-6-,20-11+,28-27+
InChIKeyAZGCUYFMIHGREA-RTVRKDPCSA-N
MW479.69 g/mol
LogP6.43
Rot. Bonds10

About (3E,5E)-1-[4-[2-[7-ethenyl-6-[(Z)-prop-1-enyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]-1-nitrosoethyl]piperidin-1-yl]-N-methyl-6-methylsulfanylhepta-3,5-dien-1-imine

(3E,5E)-1-[4-[2-[7-ethenyl-6-[(Z)-prop-1-enyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]-1-nitrosoethyl]piperidin-1-yl]-N-methyl-6-methylsulfanylhepta-3,5-dien-1-imine (PubChem CID 135228951) has the molecular formula C27H37N5OS and a molecular weight of 479.69 g/mol. Its IUPAC name is (3E,5E)-1-[4-[2-[7-ethenyl-6-[(Z)-prop-1-enyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]-1-nitrosoethyl]piperidin-1-yl]-N-methyl-6-methylsulfanylhepta-3,5-dien-1-imine.

Molecular Properties

Compound Name(3E,5E)-1-[4-[2-[7-ethenyl-6-[(Z)-prop-1-enyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]-1-nitrosoethyl]piperidin-1-yl]-N-methyl-6-methylsulfanylhepta-3,5-dien-1-imine
PubChem CID135228951
Molecular FormulaC27H37N5OS
Molecular Weight479.69 g/mol
Exact Mass479.27
IUPAC Name(3E,5E)-1-[4-[2-[7-ethenyl-6-[(Z)-prop-1-enyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]-1-nitrosoethyl]piperidin-1-yl]-N-methyl-6-methylsulfanylhepta-3,5-dien-1-imine
SMILESC=CC1=C(/C=C\C)C(CC(N=O)C2CCN(/C(C/C=C/C=C(\C)SC)=N/C)CC2)n2cncc21
InChIInChI=1S/C27H37N5OS/c1-6-10-23-22(7-2)26-18-29-19-32(26)25(23)17-24(30-33)21-13-15-31(16-14-21)27(28-4)12-9-8-11-20(3)34-5/h6-11,18-19,21,24-25H,2,12-17H2,1,3-5H3/b9-8+,10-6-,20-11+,28-27+
InChIKeyAZGCUYFMIHGREA-RTVRKDPCSA-N
XLogP6.43
TPSA62.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.69
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-[4-[2-[7-ethenyl-6-[(Z)-prop-1-enyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]-1-nitrosoethyl]piperidin-1-yl]-N-methyl-6-methylsulfanylhepta-3,5-dien-1-imine?
The IUPAC name of (3E,5E)-1-[4-[2-[7-ethenyl-6-[(Z)-prop-1-enyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]-1-nitrosoethyl]piperidin-1-yl]-N-methyl-6-methylsulfanylhepta-3,5-dien-1-imine (CID 135228951) is (3E,5E)-1-[4-[2-[7-ethenyl-6-[(Z)-prop-1-enyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]-1-nitrosoethyl]piperidin-1-yl]-N-methyl-6-methylsulfanylhepta-3,5-dien-1-imine.
What is the SMILES notation for (3E,5E)-1-[4-[2-[7-ethenyl-6-[(Z)-prop-1-enyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]-1-nitrosoethyl]piperidin-1-yl]-N-methyl-6-methylsulfanylhepta-3,5-dien-1-imine?
The canonical SMILES for (3E,5E)-1-[4-[2-[7-ethenyl-6-[(Z)-prop-1-enyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]-1-nitrosoethyl]piperidin-1-yl]-N-methyl-6-methylsulfanylhepta-3,5-dien-1-imine is C=CC1=C(/C=C\C)C(CC(N=O)C2CCN(/C(C/C=C/C=C(\C)SC)=N/C)CC2)n2cncc21.
What is the InChIKey of (3E,5E)-1-[4-[2-[7-ethenyl-6-[(Z)-prop-1-enyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]-1-nitrosoethyl]piperidin-1-yl]-N-methyl-6-methylsulfanylhepta-3,5-dien-1-imine?
The InChIKey is AZGCUYFMIHGREA-RTVRKDPCSA-N. The full InChI is InChI=1S/C27H37N5OS/c1-6-10-23-22(7-2)26-18-29-19-32(26)25(23)17-24(30-33)21-13-15-31(16-14-21)27(28-4)12-9-8-11-20(3)34-5/h6-11,18-19,21,24-25H,2,12-17H2,1,3-5H3/b9-8+,10-6-,20-11+,28-27+.
What are the key properties of (3E,5E)-1-[4-[2-[7-ethenyl-6-[(Z)-prop-1-enyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]-1-nitrosoethyl]piperidin-1-yl]-N-methyl-6-methylsulfanylhepta-3,5-dien-1-imine?
(3E,5E)-1-[4-[2-[7-ethenyl-6-[(Z)-prop-1-enyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]-1-nitrosoethyl]piperidin-1-yl]-N-methyl-6-methylsulfanylhepta-3,5-dien-1-imine has a molecular weight of 479.69 g/mol, XLogP of 6.43, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-[4-[2-[7-ethenyl-6-[(Z)-prop-1-enyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]-1-nitrosoethyl]piperidin-1-yl]-N-methyl-6-methylsulfanylhepta-3,5-dien-1-imine is sourced from PubChem (CID 135228951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).