N-[[4,6-bis[(cycloocten-1-ylamino)oxy]-1,3,5-triazin-2-yl]oxy]cycloocten-1-amine

C27H42N6O3 — CID 90930542

IUPACN-[[4,6-bis[(cycloocten-1-ylamino)oxy]-1,3,5-triazin-2-yl]oxy]cycloocten-1-amine
SMILESC1=C(NOc2nc(ONC3=CCCCCCC3)nc(ONC3=CCCCCCC3)n2)CCCCCC1
InChIInChI=1S/C27H42N6O3/c1-4-10-16-22(17-11-5-1)31-34-25-28-26(35-32-23-18-12-6-2-7-13-19-23)30-27(29-25)36-33-24-20-14-8-3-9-15-21-24/h16,18,20,31-33H,1-15,17,19,21H2
InChIKeySZEDVCNOGRPRGI-UHFFFAOYSA-N
MW498.67 g/mol
LogP6.24
Rot. Bonds9

About N-[[4,6-bis[(cycloocten-1-ylamino)oxy]-1,3,5-triazin-2-yl]oxy]cycloocten-1-amine

N-[[4,6-bis[(cycloocten-1-ylamino)oxy]-1,3,5-triazin-2-yl]oxy]cycloocten-1-amine (PubChem CID 90930542) has the molecular formula C27H42N6O3 and a molecular weight of 498.67 g/mol. Its IUPAC name is N-[[4,6-bis[(cycloocten-1-ylamino)oxy]-1,3,5-triazin-2-yl]oxy]cycloocten-1-amine.

Molecular Properties

Compound NameN-[[4,6-bis[(cycloocten-1-ylamino)oxy]-1,3,5-triazin-2-yl]oxy]cycloocten-1-amine
PubChem CID90930542
Molecular FormulaC27H42N6O3
Molecular Weight498.67 g/mol
Exact Mass498.33
IUPAC NameN-[[4,6-bis[(cycloocten-1-ylamino)oxy]-1,3,5-triazin-2-yl]oxy]cycloocten-1-amine
SMILESC1=C(NOc2nc(ONC3=CCCCCCC3)nc(ONC3=CCCCCCC3)n2)CCCCCC1
InChIInChI=1S/C27H42N6O3/c1-4-10-16-22(17-11-5-1)31-34-25-28-26(35-32-23-18-12-6-2-7-13-19-23)30-27(29-25)36-33-24-20-14-8-3-9-15-21-24/h16,18,20,31-33H,1-15,17,19,21H2
InChIKeySZEDVCNOGRPRGI-UHFFFAOYSA-N
XLogP6.24
TPSA102.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[4,6-bis[(cycloocten-1-ylamino)oxy]-1,3,5-triazin-2-yl]oxy]cycloocten-1-amine with MolForge

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Related Compounds

N-[[4-chloro-6-(cyclotridecen-1-ylamino)oxy-1,3,5-triazin-2-yl]oxy]cyclotridecen-1-amine
CID 91221238
N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]cyclohexen-1-amine
CID 117059096
N-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]cyclotridecen-1-amine
CID 91521077
N-[2-(cyclododecen-1-ylamino)oxypyrimidin-4-yl]oxycyclododecen-1-amine
CID 91121268
1,2-di(cyclohexen-1-yl)hydrazine
CID 162410635
N-(2-aminoethoxy)cyclohexen-1-amine
CID 90726751
N-trimethylsilyloxycyclopenten-1-amine
CID 91482678
1-(cyclohepten-1-yl)-2-methylhydrazine
CID 19049041
N-but-2-ynoxycyclohexen-1-amine
CID 91804644
(cycloocten-1-ylamino) benzenesulfonate
CID 91274866
(cyclododecen-1-ylamino) benzenesulfonate
CID 91037986
(1E)-N-ethenylcycloocten-1-amine
CID 67050808

Frequently Asked Questions

What is the IUPAC name of N-[[4,6-bis[(cycloocten-1-ylamino)oxy]-1,3,5-triazin-2-yl]oxy]cycloocten-1-amine?
The IUPAC name of N-[[4,6-bis[(cycloocten-1-ylamino)oxy]-1,3,5-triazin-2-yl]oxy]cycloocten-1-amine (CID 90930542) is N-[[4,6-bis[(cycloocten-1-ylamino)oxy]-1,3,5-triazin-2-yl]oxy]cycloocten-1-amine.
What is the SMILES notation for N-[[4,6-bis[(cycloocten-1-ylamino)oxy]-1,3,5-triazin-2-yl]oxy]cycloocten-1-amine?
The canonical SMILES for N-[[4,6-bis[(cycloocten-1-ylamino)oxy]-1,3,5-triazin-2-yl]oxy]cycloocten-1-amine is C1=C(NOc2nc(ONC3=CCCCCCC3)nc(ONC3=CCCCCCC3)n2)CCCCCC1.
What is the InChIKey of N-[[4,6-bis[(cycloocten-1-ylamino)oxy]-1,3,5-triazin-2-yl]oxy]cycloocten-1-amine?
The InChIKey is SZEDVCNOGRPRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N6O3/c1-4-10-16-22(17-11-5-1)31-34-25-28-26(35-32-23-18-12-6-2-7-13-19-23)30-27(29-25)36-33-24-20-14-8-3-9-15-21-24/h16,18,20,31-33H,1-15,17,19,21H2.
What are the key properties of N-[[4,6-bis[(cycloocten-1-ylamino)oxy]-1,3,5-triazin-2-yl]oxy]cycloocten-1-amine?
N-[[4,6-bis[(cycloocten-1-ylamino)oxy]-1,3,5-triazin-2-yl]oxy]cycloocten-1-amine has a molecular weight of 498.67 g/mol, XLogP of 6.24, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4,6-bis[(cycloocten-1-ylamino)oxy]-1,3,5-triazin-2-yl]oxy]cycloocten-1-amine is sourced from PubChem (CID 90930542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).