diaminomethylidene-[3-[1-[2-[4-[4-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl]azanium

C28H46N13O5+ — CID 146674445

IUPACdiaminomethylidene-[3-[1-[2-[4-[4-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl]azanium
SMILESC#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)Cn3cc(CCC[NH+]=C(N)N)nn3)CC2)n1
InChIInChI=1S/C28H45N13O5/c1-2-13-43-17-19-46-20-18-44-14-6-32-26-33-27(35-28(34-26)40-11-15-45-16-12-40)39-9-7-38(8-10-39)24(42)22-41-21-23(36-37-41)4-3-5-31-25(29)30/h1,21H,3-20,22H2,(H4,29,30,31)(H,32,33,34,35)/p+1
InChIKeyNMIUOIPSLPWFEO-UHFFFAOYSA-O
MW644.76 g/mol
LogP-3.97
Rot. Bonds19

About diaminomethylidene-[3-[1-[2-[4-[4-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl]azanium

diaminomethylidene-[3-[1-[2-[4-[4-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl]azanium (PubChem CID 146674445) has the molecular formula C28H46N13O5+ and a molecular weight of 644.76 g/mol. Its IUPAC name is diaminomethylidene-[3-[1-[2-[4-[4-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl]azanium.

Molecular Properties

Compound Namediaminomethylidene-[3-[1-[2-[4-[4-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl]azanium
PubChem CID146674445
Molecular FormulaC28H46N13O5+
Molecular Weight644.76 g/mol
Exact Mass644.37
IUPAC Namediaminomethylidene-[3-[1-[2-[4-[4-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl]azanium
SMILESC#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)Cn3cc(CCC[NH+]=C(N)N)nn3)CC2)n1
InChIInChI=1S/C28H45N13O5/c1-2-13-43-17-19-46-20-18-44-14-6-32-26-33-27(35-28(34-26)40-11-15-45-16-12-40)39-9-7-38(8-10-39)24(42)22-41-21-23(36-37-41)4-3-5-31-25(29)30/h1,21H,3-20,22H2,(H4,29,30,31)(H,32,33,34,35)/p+1
InChIKeyNMIUOIPSLPWFEO-UHFFFAOYSA-O
XLogP-3.97
TPSA211.13 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.76
LogP ≤ 5-3.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diaminomethylidene-[3-[1-[2-[4-[4-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl]azanium?
The IUPAC name of diaminomethylidene-[3-[1-[2-[4-[4-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl]azanium (CID 146674445) is diaminomethylidene-[3-[1-[2-[4-[4-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl]azanium.
What is the SMILES notation for diaminomethylidene-[3-[1-[2-[4-[4-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl]azanium?
The canonical SMILES for diaminomethylidene-[3-[1-[2-[4-[4-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl]azanium is C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)Cn3cc(CCC[NH+]=C(N)N)nn3)CC2)n1.
What is the InChIKey of diaminomethylidene-[3-[1-[2-[4-[4-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl]azanium?
The InChIKey is NMIUOIPSLPWFEO-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H45N13O5/c1-2-13-43-17-19-46-20-18-44-14-6-32-26-33-27(35-28(34-26)40-11-15-45-16-12-40)39-9-7-38(8-10-39)24(42)22-41-21-23(36-37-41)4-3-5-31-25(29)30/h1,21H,3-20,22H2,(H4,29,30,31)(H,32,33,34,35)/p+1.
What are the key properties of diaminomethylidene-[3-[1-[2-[4-[4-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl]azanium?
diaminomethylidene-[3-[1-[2-[4-[4-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl]azanium has a molecular weight of 644.76 g/mol, XLogP of -3.97, 19 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidene-[3-[1-[2-[4-[4-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl]azanium is sourced from PubChem (CID 146674445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).