6-chloro-2-N,4-N-dimethyl-2-N,4-N-dioctadecyl-1,3,5-triazine-2,4-diamine

C41H80ClN5 — CID 3681496

IUPAC6-chloro-2-N,4-N-dimethyl-2-N,4-N-dioctadecyl-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCCCCCCCCCCCN(C)c1nc(Cl)nc(N(C)CCCCCCCCCCCCCCCCCC)n1
InChIInChI=1S/C41H80ClN5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-46(3)40-43-39(42)44-41(45-40)47(4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-38H2,1-4H3
InChIKeyILYXYNPZJAIOAP-UHFFFAOYSA-N
MW678.58 g/mol
LogP13.92
Rot. Bonds36

About 6-chloro-2-N,4-N-dimethyl-2-N,4-N-dioctadecyl-1,3,5-triazine-2,4-diamine

6-chloro-2-N,4-N-dimethyl-2-N,4-N-dioctadecyl-1,3,5-triazine-2,4-diamine (PubChem CID 3681496) has the molecular formula C41H80ClN5 and a molecular weight of 678.58 g/mol. Its IUPAC name is 6-chloro-2-N,4-N-dimethyl-2-N,4-N-dioctadecyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N,4-N-dimethyl-2-N,4-N-dioctadecyl-1,3,5-triazine-2,4-diamine
PubChem CID3681496
Molecular FormulaC41H80ClN5
Molecular Weight678.58 g/mol
Exact Mass677.61
IUPAC Name6-chloro-2-N,4-N-dimethyl-2-N,4-N-dioctadecyl-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCCCCCCCCCCCN(C)c1nc(Cl)nc(N(C)CCCCCCCCCCCCCCCCCC)n1
InChIInChI=1S/C41H80ClN5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-46(3)40-43-39(42)44-41(45-40)47(4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-38H2,1-4H3
InChIKeyILYXYNPZJAIOAP-UHFFFAOYSA-N
XLogP13.92
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.58
LogP ≤ 513.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-chloro-2-N,4-N-dimethyl-2-N,4-N-dioctadecyl-1,3,5-triazine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

4,6-dichloro-N-methyl-N-octadecyl-1,3,5-triazin-2-amine
CID 3103368
6-ethyl-2-N,4-N-dihexyl-2-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 159008981
4-N-butyl-6-chloro-2-N,2-N-diethyl-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 62870530
4,6-dichloro-N,N-dipentyl-1,3,5-triazin-2-amine
CID 178072208
2-N-[2-[[4-chloro-6-[2-[(4,6-diamino-1,3,5-triazin-2-yl)-methylamino]ethyl-methylamino]-1,3,5-triazin-2-yl]-methylamino]ethyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine
CID 89059466
6-chloro-2-N,2-N,4-N,4-N-tetrakis(hexylsulfanyl)-1,3,5-triazine-2,4-diamine
CID 54106974
6-chloro-2-N,2-N-dihexyl-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 604297
N-butyl-4-chloro-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62870174
6-N-methyl-6-N-(methylaminomethyl)-2-N,2-N,4-N,4-N-tetraoctyl-1,3,5-triazine-2,4,6-triamine
CID 59356287
6-chloro-2-N-(2-ethoxyethyl)-2-N,4-N,4-N-trimethyl-1,3,5-triazine-2,4-diamine
CID 81061963
6-chloro-2-N,2-N,4-N,4-N-tetrakis(pentylsulfanyl)-1,3,5-triazine-2,4-diamine
CID 20504271
4,6-dichloro-N-methyl-N-(3-methylbutyl)-1,3,5-triazin-2-amine
CID 62868889

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N,4-N-dimethyl-2-N,4-N-dioctadecyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-2-N,4-N-dimethyl-2-N,4-N-dioctadecyl-1,3,5-triazine-2,4-diamine (CID 3681496) is 6-chloro-2-N,4-N-dimethyl-2-N,4-N-dioctadecyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N,4-N-dimethyl-2-N,4-N-dioctadecyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N,4-N-dimethyl-2-N,4-N-dioctadecyl-1,3,5-triazine-2,4-diamine is CCCCCCCCCCCCCCCCCCN(C)c1nc(Cl)nc(N(C)CCCCCCCCCCCCCCCCCC)n1.
What is the InChIKey of 6-chloro-2-N,4-N-dimethyl-2-N,4-N-dioctadecyl-1,3,5-triazine-2,4-diamine?
The InChIKey is ILYXYNPZJAIOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H80ClN5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-46(3)40-43-39(42)44-41(45-40)47(4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-38H2,1-4H3.
What are the key properties of 6-chloro-2-N,4-N-dimethyl-2-N,4-N-dioctadecyl-1,3,5-triazine-2,4-diamine?
6-chloro-2-N,4-N-dimethyl-2-N,4-N-dioctadecyl-1,3,5-triazine-2,4-diamine has a molecular weight of 678.58 g/mol, XLogP of 13.92, 36 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N,4-N-dimethyl-2-N,4-N-dioctadecyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 3681496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).