methane;molecular iodine;1,3,5-triheptyl-1,3,5-triazinane-2,4,6-trione

C25H49I2N3O3 — CID 161402210

IUPACmethane;molecular iodine;1,3,5-triheptyl-1,3,5-triazinane-2,4,6-trione
SMILESC.CCCCCCCn1c(=O)n(CCCCCCC)c(=O)n(CCCCCCC)c1=O.II
InChIInChI=1S/C24H45N3O3.CH4.I2/c1-4-7-10-13-16-19-25-22(28)26(20-17-14-11-8-5-2)24(30)27(23(25)29)21-18-15-12-9-6-3;;1-2/h4-21H2,1-3H3;1H4;
InChIKeyVUJNUHJFLSZZPY-UHFFFAOYSA-N
MW693.49 g/mol
LogP7.49
Rot. Bonds18

About methane;molecular iodine;1,3,5-triheptyl-1,3,5-triazinane-2,4,6-trione

methane;molecular iodine;1,3,5-triheptyl-1,3,5-triazinane-2,4,6-trione (PubChem CID 161402210) has the molecular formula C25H49I2N3O3 and a molecular weight of 693.49 g/mol. Its IUPAC name is methane;molecular iodine;1,3,5-triheptyl-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Namemethane;molecular iodine;1,3,5-triheptyl-1,3,5-triazinane-2,4,6-trione
PubChem CID161402210
Molecular FormulaC25H49I2N3O3
Molecular Weight693.49 g/mol
Exact Mass693.19
IUPAC Namemethane;molecular iodine;1,3,5-triheptyl-1,3,5-triazinane-2,4,6-trione
SMILESC.CCCCCCCn1c(=O)n(CCCCCCC)c(=O)n(CCCCCCC)c1=O.II
InChIInChI=1S/C24H45N3O3.CH4.I2/c1-4-7-10-13-16-19-25-22(28)26(20-17-14-11-8-5-2)24(30)27(23(25)29)21-18-15-12-9-6-3;;1-2/h4-21H2,1-3H3;1H4;
InChIKeyVUJNUHJFLSZZPY-UHFFFAOYSA-N
XLogP7.49
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.49
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3,5-diheptyl-1,3,5-triazinane-2,4,6-trione;methane
CID 160918747
1,3-dihexyl-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 140791594
1,3-dihexyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
CID 138624753
1-hexyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
CID 172864301
1-methyl-3-nonyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
CID 90337163
1-pentyl-3,5-bis(4-trimethoxysilylbutyl)-1,3,5-triazinane-2,4,6-trione
CID 157177378
3-dodecyl-4-hydroxy-1-methylimidazol-2-one
CID 91073512
5,6-diethyl-1,3-dihexylpyrimidine-2,4-dione
CID 101407013
1-butyl-3-ethyl-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 166726321
1,2-diacetyl-4-octadec-9-enyl-1,2,4-triazolidine-3,5-dione
CID 70420737
1,3-diheptyl-1,3-diazetidine-2,4-dione
CID 18730690
1,3-dibutyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione
CID 155767075

Frequently Asked Questions

What is the IUPAC name of methane;molecular iodine;1,3,5-triheptyl-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of methane;molecular iodine;1,3,5-triheptyl-1,3,5-triazinane-2,4,6-trione (CID 161402210) is methane;molecular iodine;1,3,5-triheptyl-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for methane;molecular iodine;1,3,5-triheptyl-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for methane;molecular iodine;1,3,5-triheptyl-1,3,5-triazinane-2,4,6-trione is C.CCCCCCCn1c(=O)n(CCCCCCC)c(=O)n(CCCCCCC)c1=O.II.
What is the InChIKey of methane;molecular iodine;1,3,5-triheptyl-1,3,5-triazinane-2,4,6-trione?
The InChIKey is VUJNUHJFLSZZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45N3O3.CH4.I2/c1-4-7-10-13-16-19-25-22(28)26(20-17-14-11-8-5-2)24(30)27(23(25)29)21-18-15-12-9-6-3;;1-2/h4-21H2,1-3H3;1H4;.
What are the key properties of methane;molecular iodine;1,3,5-triheptyl-1,3,5-triazinane-2,4,6-trione?
methane;molecular iodine;1,3,5-triheptyl-1,3,5-triazinane-2,4,6-trione has a molecular weight of 693.49 g/mol, XLogP of 7.49, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;molecular iodine;1,3,5-triheptyl-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 161402210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).