2-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]-1-prop-2-ynylguanidine

C22H41N7O — CID 135867794

IUPAC2-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]-1-prop-2-ynylguanidine
SMILESC#CCN/C(N)=N/CCCCCCCCN1CCCCCCCC/N=C(/N)NC1=O
InChIInChI=1S/C22H41N7O/c1-2-15-25-20(23)26-16-11-7-3-5-9-13-18-29-19-14-10-6-4-8-12-17-27-21(24)28-22(29)30/h1H,3-19H2,(H3,23,25,26)(H3,24,27,28,30)
InChIKeyMDZMOHKTEJCXSR-UHFFFAOYSA-N
MW419.62 g/mol
LogP2.55
Rot. Bonds10

About 2-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]-1-prop-2-ynylguanidine

2-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]-1-prop-2-ynylguanidine (PubChem CID 135867794) has the molecular formula C22H41N7O and a molecular weight of 419.62 g/mol. Its IUPAC name is 2-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]-1-prop-2-ynylguanidine.

Molecular Properties

Compound Name2-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]-1-prop-2-ynylguanidine
PubChem CID135867794
Molecular FormulaC22H41N7O
Molecular Weight419.62 g/mol
Exact Mass419.34
IUPAC Name2-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]-1-prop-2-ynylguanidine
SMILESC#CCN/C(N)=N/CCCCCCCCN1CCCCCCCC/N=C(/N)NC1=O
InChIInChI=1S/C22H41N7O/c1-2-15-25-20(23)26-16-11-7-3-5-9-13-18-29-19-14-10-6-4-8-12-17-27-21(24)28-22(29)30/h1H,3-19H2,(H3,23,25,26)(H3,24,27,28,30)
InChIKeyMDZMOHKTEJCXSR-UHFFFAOYSA-N
XLogP2.55
TPSA121.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.62
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]-1-prop-2-ynylguanidine?
The IUPAC name of 2-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]-1-prop-2-ynylguanidine (CID 135867794) is 2-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]-1-prop-2-ynylguanidine.
What is the SMILES notation for 2-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]-1-prop-2-ynylguanidine?
The canonical SMILES for 2-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]-1-prop-2-ynylguanidine is C#CCN/C(N)=N/CCCCCCCCN1CCCCCCCC/N=C(/N)NC1=O.
What is the InChIKey of 2-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]-1-prop-2-ynylguanidine?
The InChIKey is MDZMOHKTEJCXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N7O/c1-2-15-25-20(23)26-16-11-7-3-5-9-13-18-29-19-14-10-6-4-8-12-17-27-21(24)28-22(29)30/h1H,3-19H2,(H3,23,25,26)(H3,24,27,28,30).
What are the key properties of 2-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]-1-prop-2-ynylguanidine?
2-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]-1-prop-2-ynylguanidine has a molecular weight of 419.62 g/mol, XLogP of 2.55, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]-1-prop-2-ynylguanidine is sourced from PubChem (CID 135867794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).