3,5-dichlorooctadecan-1-amine;1,3,5-triazine

C21H40Cl2N4 — CID 67639154

IUPAC3,5-dichlorooctadecan-1-amine;1,3,5-triazine
SMILESCCCCCCCCCCCCCC(Cl)CC(Cl)CCN.c1ncncn1
InChIInChI=1S/C18H37Cl2N.C3H3N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(19)16-18(20)14-15-21;1-4-2-6-3-5-1/h17-18H,2-16,21H2,1H3;1-3H
InChIKeySVGAXOMPYXEOPS-UHFFFAOYSA-N
MW419.49 g/mol
LogP6.51
Rot. Bonds16

About 3,5-dichlorooctadecan-1-amine;1,3,5-triazine

3,5-dichlorooctadecan-1-amine;1,3,5-triazine (PubChem CID 67639154) has the molecular formula C21H40Cl2N4 and a molecular weight of 419.49 g/mol. Its IUPAC name is 3,5-dichlorooctadecan-1-amine;1,3,5-triazine.

Molecular Properties

Compound Name3,5-dichlorooctadecan-1-amine;1,3,5-triazine
PubChem CID67639154
Molecular FormulaC21H40Cl2N4
Molecular Weight419.49 g/mol
Exact Mass418.26
IUPAC Name3,5-dichlorooctadecan-1-amine;1,3,5-triazine
SMILESCCCCCCCCCCCCCC(Cl)CC(Cl)CCN.c1ncncn1
InChIInChI=1S/C18H37Cl2N.C3H3N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(19)16-18(20)14-15-21;1-4-2-6-3-5-1/h17-18H,2-16,21H2,1H3;1-3H
InChIKeySVGAXOMPYXEOPS-UHFFFAOYSA-N
XLogP6.51
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.49
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

17-chlorotritriacontane
CID 87852962
7-chlorohexadecane;pyridine
CID 67860983
4-chloropentadecane
CID 63459834
3-chlorohenicosane
CID 87067964
3-chlorohexadecane
CID 63459281
4-chlorotridecane
CID 63460920
6-chloro-1-fluorodecane
CID 175363910
12-chlorooctacosane;N-methylmethanamine
CID 122611467
3-octadecyldocosan-1-amine
CID 175605892
(2S)-1,2-dichlorododecane
CID 98052710
9-chlorohexacosane;N-methylmethanamine
CID 122613288
2-(2-chloroheptyl)decanamide
CID 57359712

Frequently Asked Questions

What is the IUPAC name of 3,5-dichlorooctadecan-1-amine;1,3,5-triazine?
The IUPAC name of 3,5-dichlorooctadecan-1-amine;1,3,5-triazine (CID 67639154) is 3,5-dichlorooctadecan-1-amine;1,3,5-triazine.
What is the SMILES notation for 3,5-dichlorooctadecan-1-amine;1,3,5-triazine?
The canonical SMILES for 3,5-dichlorooctadecan-1-amine;1,3,5-triazine is CCCCCCCCCCCCCC(Cl)CC(Cl)CCN.c1ncncn1.
What is the InChIKey of 3,5-dichlorooctadecan-1-amine;1,3,5-triazine?
The InChIKey is SVGAXOMPYXEOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37Cl2N.C3H3N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(19)16-18(20)14-15-21;1-4-2-6-3-5-1/h17-18H,2-16,21H2,1H3;1-3H.
What are the key properties of 3,5-dichlorooctadecan-1-amine;1,3,5-triazine?
3,5-dichlorooctadecan-1-amine;1,3,5-triazine has a molecular weight of 419.49 g/mol, XLogP of 6.51, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichlorooctadecan-1-amine;1,3,5-triazine is sourced from PubChem (CID 67639154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).