1-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]-2-[(E)-but-2-enyl]guanidine

C28H47N7O2 — CID 72946686

IUPAC1-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]-2-[(E)-but-2-enyl]guanidine
SMILESC/C=C/C/N=C(\N)NCCCCCCCCN1CCCCCCOc2ccccc2C/N=C(/N)NC1=O
InChIInChI=1S/C28H47N7O2/c1-2-3-18-31-26(29)32-19-12-6-4-5-7-13-20-35-21-14-8-9-15-22-37-25-17-11-10-16-24(25)23-33-27(30)34-28(35)36/h2-3,10-11,16-17H,4-9,12-15,18-23H2,1H3,(H3,29,31,32)(H3,30,33,34,36)/b3-2+
InChIKeyHXWOYFWETGKNBQ-NSCUHMNNSA-N
MW513.73 g/mol
LogP4.29
Rot. Bonds11

About 1-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]-2-[(E)-but-2-enyl]guanidine

1-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]-2-[(E)-but-2-enyl]guanidine (PubChem CID 72946686) has the molecular formula C28H47N7O2 and a molecular weight of 513.73 g/mol. Its IUPAC name is 1-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]-2-[(E)-but-2-enyl]guanidine.

Molecular Properties

Compound Name1-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]-2-[(E)-but-2-enyl]guanidine
PubChem CID72946686
Molecular FormulaC28H47N7O2
Molecular Weight513.73 g/mol
Exact Mass513.38
IUPAC Name1-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]-2-[(E)-but-2-enyl]guanidine
SMILESC/C=C/C/N=C(\N)NCCCCCCCCN1CCCCCCOc2ccccc2C/N=C(/N)NC1=O
InChIInChI=1S/C28H47N7O2/c1-2-3-18-31-26(29)32-19-12-6-4-5-7-13-20-35-21-14-8-9-15-22-37-25-17-11-10-16-24(25)23-33-27(30)34-28(35)36/h2-3,10-11,16-17H,4-9,12-15,18-23H2,1H3,(H3,29,31,32)(H3,30,33,34,36)/b3-2+
InChIKeyHXWOYFWETGKNBQ-NSCUHMNNSA-N
XLogP4.29
TPSA130.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.73
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]-2-[(E)-but-2-enyl]guanidine?
The IUPAC name of 1-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]-2-[(E)-but-2-enyl]guanidine (CID 72946686) is 1-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]-2-[(E)-but-2-enyl]guanidine.
What is the SMILES notation for 1-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]-2-[(E)-but-2-enyl]guanidine?
The canonical SMILES for 1-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]-2-[(E)-but-2-enyl]guanidine is C/C=C/C/N=C(\N)NCCCCCCCCN1CCCCCCOc2ccccc2C/N=C(/N)NC1=O.
What is the InChIKey of 1-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]-2-[(E)-but-2-enyl]guanidine?
The InChIKey is HXWOYFWETGKNBQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C28H47N7O2/c1-2-3-18-31-26(29)32-19-12-6-4-5-7-13-20-35-21-14-8-9-15-22-37-25-17-11-10-16-24(25)23-33-27(30)34-28(35)36/h2-3,10-11,16-17H,4-9,12-15,18-23H2,1H3,(H3,29,31,32)(H3,30,33,34,36)/b3-2+.
What are the key properties of 1-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]-2-[(E)-but-2-enyl]guanidine?
1-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]-2-[(E)-but-2-enyl]guanidine has a molecular weight of 513.73 g/mol, XLogP of 4.29, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]-2-[(E)-but-2-enyl]guanidine is sourced from PubChem (CID 72946686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).