2-N,4-N,6-N-tris[3-[4-[4-[4-(2-octyldodecoxy)butoxy]butoxy]butoxy]propyl]-1,3,5-triazine-2,4,6-triamine

C108H216N6O12 — CID 58841555

IUPAC2-N,4-N,6-N-tris[3-[4-[4-[4-(2-octyldodecoxy)butoxy]butoxy]butoxy]propyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCCCCC(CCCCCCCC)COCCCCOCCCCOCCCCOCCCNc1nc(NCCCOCCCCOCCCCOCCCCOCC(CCCCCCCC)CCCCCCCCCC)nc(NCCCOCCCCOCCCCOCCCCOCC(CCCCCCCC)CCCCCCCCCC)n1
InChIInChI=1S/C108H216N6O12/c1-7-13-19-25-31-34-40-46-73-103(70-43-37-28-22-16-10-4)100-124-94-64-61-88-118-82-52-49-79-115-85-55-58-91-121-97-67-76-109-106-112-107(110-77-68-98-122-92-59-56-86-116-80-50-53-83-119-89-62-65-95-125-101-104(71-44-38-29-23-17-11-5)74-47-41-35-32-26-20-14-8-2)114-108(113-106)111-78-69-99-123-93-60-57-87-117-81-51-54-84-120-90-63-66-96-126-102-105(72-45-39-30-24-18-12-6)75-48-42-36-33-27-21-15-9-3/h103-105H,7-102H2,1-6H3,(H3,109,110,111,112,113,114)
InChIKeyXTZALIBTUPNJGZ-UHFFFAOYSA-N
MW1790.95 g/mol
LogP30.19
Rot. Bonds114

About 2-N,4-N,6-N-tris[3-[4-[4-[4-(2-octyldodecoxy)butoxy]butoxy]butoxy]propyl]-1,3,5-triazine-2,4,6-triamine

2-N,4-N,6-N-tris[3-[4-[4-[4-(2-octyldodecoxy)butoxy]butoxy]butoxy]propyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 58841555) has the molecular formula C108H216N6O12 and a molecular weight of 1790.95 g/mol. Its IUPAC name is 2-N,4-N,6-N-tris[3-[4-[4-[4-(2-octyldodecoxy)butoxy]butoxy]butoxy]propyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,4-N,6-N-tris[3-[4-[4-[4-(2-octyldodecoxy)butoxy]butoxy]butoxy]propyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID58841555
Molecular FormulaC108H216N6O12
Molecular Weight1790.95 g/mol
Exact Mass1789.65
IUPAC Name2-N,4-N,6-N-tris[3-[4-[4-[4-(2-octyldodecoxy)butoxy]butoxy]butoxy]propyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCCCCC(CCCCCCCC)COCCCCOCCCCOCCCCOCCCNc1nc(NCCCOCCCCOCCCCOCCCCOCC(CCCCCCCC)CCCCCCCCCC)nc(NCCCOCCCCOCCCCOCCCCOCC(CCCCCCCC)CCCCCCCCCC)n1
InChIInChI=1S/C108H216N6O12/c1-7-13-19-25-31-34-40-46-73-103(70-43-37-28-22-16-10-4)100-124-94-64-61-88-118-82-52-49-79-115-85-55-58-91-121-97-67-76-109-106-112-107(110-77-68-98-122-92-59-56-86-116-80-50-53-83-119-89-62-65-95-125-101-104(71-44-38-29-23-17-11-5)74-47-41-35-32-26-20-14-8-2)114-108(113-106)111-78-69-99-123-93-60-57-87-117-81-51-54-84-120-90-63-66-96-126-102-105(72-45-39-30-24-18-12-6)75-48-42-36-33-27-21-15-9-3/h103-105H,7-102H2,1-6H3,(H3,109,110,111,112,113,114)
InChIKeyXTZALIBTUPNJGZ-UHFFFAOYSA-N
XLogP30.19
TPSA185.52 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds114
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001790.95
LogP ≤ 530.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-N,4-N,6-N-tris[3-[4-[4-[4-(2-octyldodecoxy)butoxy]butoxy]butoxy]propyl]-1,3,5-triazine-2,4,6-triamine with MolForge

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Related Compounds

2-N,4-N,6-N-tris[3-(2-octyldodecoxy)propyl]-1,3,5-triazine-2,4,6-triamine
CID 58841536
2-N,4-N,6-N-tris[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine
CID 58841533
6-(heptoxymethyl)tridecane
CID 87840359
7-(nonoxymethyl)pentadecane
CID 86224814
9-(tetradecoxymethyl)nonadecane
CID 142746550
10-(butoxymethyl)henicosane
CID 87840055
2-N,4-N,6-N-tris[4-(2-methylpropoxy)butyl]-1,3,5-triazine-2,4,6-triamine
CID 54044643
decane;ethane;1-(2-ethyloctoxy)tetradecane
CID 155743358
4-(butoxymethyl)nonane
CID 87066766
10-[2-(2-decyltetradecoxy)ethoxy]decanal
CID 59905363
15-(2-tetradecyloctadecoxymethyl)hentriacontane
CID 19909391
1-[4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]butoxy]dodecane
CID 129302674

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N,6-N-tris[3-[4-[4-[4-(2-octyldodecoxy)butoxy]butoxy]butoxy]propyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,4-N,6-N-tris[3-[4-[4-[4-(2-octyldodecoxy)butoxy]butoxy]butoxy]propyl]-1,3,5-triazine-2,4,6-triamine (CID 58841555) is 2-N,4-N,6-N-tris[3-[4-[4-[4-(2-octyldodecoxy)butoxy]butoxy]butoxy]propyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,4-N,6-N-tris[3-[4-[4-[4-(2-octyldodecoxy)butoxy]butoxy]butoxy]propyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,4-N,6-N-tris[3-[4-[4-[4-(2-octyldodecoxy)butoxy]butoxy]butoxy]propyl]-1,3,5-triazine-2,4,6-triamine is CCCCCCCCCCC(CCCCCCCC)COCCCCOCCCCOCCCCOCCCNc1nc(NCCCOCCCCOCCCCOCCCCOCC(CCCCCCCC)CCCCCCCCCC)nc(NCCCOCCCCOCCCCOCCCCOCC(CCCCCCCC)CCCCCCCCCC)n1.
What is the InChIKey of 2-N,4-N,6-N-tris[3-[4-[4-[4-(2-octyldodecoxy)butoxy]butoxy]butoxy]propyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is XTZALIBTUPNJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H216N6O12/c1-7-13-19-25-31-34-40-46-73-103(70-43-37-28-22-16-10-4)100-124-94-64-61-88-118-82-52-49-79-115-85-55-58-91-121-97-67-76-109-106-112-107(110-77-68-98-122-92-59-56-86-116-80-50-53-83-119-89-62-65-95-125-101-104(71-44-38-29-23-17-11-5)74-47-41-35-32-26-20-14-8-2)114-108(113-106)111-78-69-99-123-93-60-57-87-117-81-51-54-84-120-90-63-66-96-126-102-105(72-45-39-30-24-18-12-6)75-48-42-36-33-27-21-15-9-3/h103-105H,7-102H2,1-6H3,(H3,109,110,111,112,113,114).
What are the key properties of 2-N,4-N,6-N-tris[3-[4-[4-[4-(2-octyldodecoxy)butoxy]butoxy]butoxy]propyl]-1,3,5-triazine-2,4,6-triamine?
2-N,4-N,6-N-tris[3-[4-[4-[4-(2-octyldodecoxy)butoxy]butoxy]butoxy]propyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 1790.95 g/mol, XLogP of 30.19, 114 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N,6-N-tris[3-[4-[4-[4-(2-octyldodecoxy)butoxy]butoxy]butoxy]propyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 58841555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).