1,3-bis(2,2-dimethylpropyl)-5-methyl-1,3,5-triazinane;[2,2-dimethylpropyl-[[2,2-dimethylpropyl(methylaminomethyl)amino]methyl]amino]methanol

C28H64N6O — CID 159836604

IUPAC1,3-bis(2,2-dimethylpropyl)-5-methyl-1,3,5-triazinane;[2,2-dimethylpropyl-[[2,2-dimethylpropyl(methylaminomethyl)amino]methyl]amino]methanol
SMILESCN1CN(CC(C)(C)C)CN(CC(C)(C)C)C1.CNCN(CN(CO)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C14H33N3O.C14H31N3/c1-13(2,3)8-16(10-15-7)11-17(12-18)9-14(4,5)6;1-13(2,3)8-16-10-15(7)11-17(12-16)9-14(4,5)6/h15,18H,8-12H2,1-7H3;8-12H2,1-7H3
InChIKeyNODPGFCVEARPFH-UHFFFAOYSA-N
MW500.86 g/mol
LogP4.27
Rot. Bonds9

About 1,3-bis(2,2-dimethylpropyl)-5-methyl-1,3,5-triazinane;[2,2-dimethylpropyl-[[2,2-dimethylpropyl(methylaminomethyl)amino]methyl]amino]methanol

1,3-bis(2,2-dimethylpropyl)-5-methyl-1,3,5-triazinane;[2,2-dimethylpropyl-[[2,2-dimethylpropyl(methylaminomethyl)amino]methyl]amino]methanol (PubChem CID 159836604) has the molecular formula C28H64N6O and a molecular weight of 500.86 g/mol. Its IUPAC name is 1,3-bis(2,2-dimethylpropyl)-5-methyl-1,3,5-triazinane;[2,2-dimethylpropyl-[[2,2-dimethylpropyl(methylaminomethyl)amino]methyl]amino]methanol.

Molecular Properties

Compound Name1,3-bis(2,2-dimethylpropyl)-5-methyl-1,3,5-triazinane;[2,2-dimethylpropyl-[[2,2-dimethylpropyl(methylaminomethyl)amino]methyl]amino]methanol
PubChem CID159836604
Molecular FormulaC28H64N6O
Molecular Weight500.86 g/mol
Exact Mass500.51
IUPAC Name1,3-bis(2,2-dimethylpropyl)-5-methyl-1,3,5-triazinane;[2,2-dimethylpropyl-[[2,2-dimethylpropyl(methylaminomethyl)amino]methyl]amino]methanol
SMILESCN1CN(CC(C)(C)C)CN(CC(C)(C)C)C1.CNCN(CN(CO)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C14H33N3O.C14H31N3/c1-13(2,3)8-16(10-15-7)11-17(12-18)9-14(4,5)6;1-13(2,3)8-16-10-15(7)11-17(12-16)9-14(4,5)6/h15,18H,8-12H2,1-7H3;8-12H2,1-7H3
InChIKeyNODPGFCVEARPFH-UHFFFAOYSA-N
XLogP4.27
TPSA48.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.86
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,2-dimethylpropyl)-5-methyl-1,3,5-triazinane;[2,2-dimethylpropyl-[[2,2-dimethylpropyl(methylaminomethyl)amino]methyl]amino]methanol?
The IUPAC name of 1,3-bis(2,2-dimethylpropyl)-5-methyl-1,3,5-triazinane;[2,2-dimethylpropyl-[[2,2-dimethylpropyl(methylaminomethyl)amino]methyl]amino]methanol (CID 159836604) is 1,3-bis(2,2-dimethylpropyl)-5-methyl-1,3,5-triazinane;[2,2-dimethylpropyl-[[2,2-dimethylpropyl(methylaminomethyl)amino]methyl]amino]methanol.
What is the SMILES notation for 1,3-bis(2,2-dimethylpropyl)-5-methyl-1,3,5-triazinane;[2,2-dimethylpropyl-[[2,2-dimethylpropyl(methylaminomethyl)amino]methyl]amino]methanol?
The canonical SMILES for 1,3-bis(2,2-dimethylpropyl)-5-methyl-1,3,5-triazinane;[2,2-dimethylpropyl-[[2,2-dimethylpropyl(methylaminomethyl)amino]methyl]amino]methanol is CN1CN(CC(C)(C)C)CN(CC(C)(C)C)C1.CNCN(CN(CO)CC(C)(C)C)CC(C)(C)C.
What is the InChIKey of 1,3-bis(2,2-dimethylpropyl)-5-methyl-1,3,5-triazinane;[2,2-dimethylpropyl-[[2,2-dimethylpropyl(methylaminomethyl)amino]methyl]amino]methanol?
The InChIKey is NODPGFCVEARPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H33N3O.C14H31N3/c1-13(2,3)8-16(10-15-7)11-17(12-18)9-14(4,5)6;1-13(2,3)8-16-10-15(7)11-17(12-16)9-14(4,5)6/h15,18H,8-12H2,1-7H3;8-12H2,1-7H3.
What are the key properties of 1,3-bis(2,2-dimethylpropyl)-5-methyl-1,3,5-triazinane;[2,2-dimethylpropyl-[[2,2-dimethylpropyl(methylaminomethyl)amino]methyl]amino]methanol?
1,3-bis(2,2-dimethylpropyl)-5-methyl-1,3,5-triazinane;[2,2-dimethylpropyl-[[2,2-dimethylpropyl(methylaminomethyl)amino]methyl]amino]methanol has a molecular weight of 500.86 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,2-dimethylpropyl)-5-methyl-1,3,5-triazinane;[2,2-dimethylpropyl-[[2,2-dimethylpropyl(methylaminomethyl)amino]methyl]amino]methanol is sourced from PubChem (CID 159836604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).