2-[6-[[4,6-bis[6-(diaminomethylideneamino)hexylamino]-1,3,5-triazin-2-yl]amino]hexyl]guanidine

C24H51N15 — CID 71589036

IUPAC2-[6-[[4,6-bis[6-(diaminomethylideneamino)hexylamino]-1,3,5-triazin-2-yl]amino]hexyl]guanidine
SMILESNC(N)=NCCCCCCNc1nc(NCCCCCCN=C(N)N)nc(NCCCCCCN=C(N)N)n1
InChIInChI=1S/C24H51N15/c25-19(26)31-13-7-1-4-10-16-34-22-37-23(35-17-11-5-2-8-14-32-20(27)28)39-24(38-22)36-18-12-6-3-9-15-33-21(29)30/h1-18H2,(H4,25,26,31)(H4,27,28,32)(H4,29,30,33)(H3,34,35,36,37,38,39)
InChIKeySEXWHCUJJAJBCU-UHFFFAOYSA-N
MW549.78 g/mol
LogP0.61
Rot. Bonds24

About 2-[6-[[4,6-bis[6-(diaminomethylideneamino)hexylamino]-1,3,5-triazin-2-yl]amino]hexyl]guanidine

2-[6-[[4,6-bis[6-(diaminomethylideneamino)hexylamino]-1,3,5-triazin-2-yl]amino]hexyl]guanidine (PubChem CID 71589036) has the molecular formula C24H51N15 and a molecular weight of 549.78 g/mol. Its IUPAC name is 2-[6-[[4,6-bis[6-(diaminomethylideneamino)hexylamino]-1,3,5-triazin-2-yl]amino]hexyl]guanidine.

Molecular Properties

Compound Name2-[6-[[4,6-bis[6-(diaminomethylideneamino)hexylamino]-1,3,5-triazin-2-yl]amino]hexyl]guanidine
PubChem CID71589036
Molecular FormulaC24H51N15
Molecular Weight549.78 g/mol
Exact Mass549.45
IUPAC Name2-[6-[[4,6-bis[6-(diaminomethylideneamino)hexylamino]-1,3,5-triazin-2-yl]amino]hexyl]guanidine
SMILESNC(N)=NCCCCCCNc1nc(NCCCCCCN=C(N)N)nc(NCCCCCCN=C(N)N)n1
InChIInChI=1S/C24H51N15/c25-19(26)31-13-7-1-4-10-16-34-22-37-23(35-17-11-5-2-8-14-32-20(27)28)39-24(38-22)36-18-12-6-3-9-15-33-21(29)30/h1-18H2,(H4,25,26,31)(H4,27,28,32)(H4,29,30,33)(H3,34,35,36,37,38,39)
InChIKeySEXWHCUJJAJBCU-UHFFFAOYSA-N
XLogP0.61
TPSA267.96 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.78
LogP ≤ 50.61
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4,6-bis[6-(diaminomethylideneamino)hexylamino]-1,3,5-triazin-2-yl]amino]hexyl]guanidine?
The IUPAC name of 2-[6-[[4,6-bis[6-(diaminomethylideneamino)hexylamino]-1,3,5-triazin-2-yl]amino]hexyl]guanidine (CID 71589036) is 2-[6-[[4,6-bis[6-(diaminomethylideneamino)hexylamino]-1,3,5-triazin-2-yl]amino]hexyl]guanidine.
What is the SMILES notation for 2-[6-[[4,6-bis[6-(diaminomethylideneamino)hexylamino]-1,3,5-triazin-2-yl]amino]hexyl]guanidine?
The canonical SMILES for 2-[6-[[4,6-bis[6-(diaminomethylideneamino)hexylamino]-1,3,5-triazin-2-yl]amino]hexyl]guanidine is NC(N)=NCCCCCCNc1nc(NCCCCCCN=C(N)N)nc(NCCCCCCN=C(N)N)n1.
What is the InChIKey of 2-[6-[[4,6-bis[6-(diaminomethylideneamino)hexylamino]-1,3,5-triazin-2-yl]amino]hexyl]guanidine?
The InChIKey is SEXWHCUJJAJBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51N15/c25-19(26)31-13-7-1-4-10-16-34-22-37-23(35-17-11-5-2-8-14-32-20(27)28)39-24(38-22)36-18-12-6-3-9-15-33-21(29)30/h1-18H2,(H4,25,26,31)(H4,27,28,32)(H4,29,30,33)(H3,34,35,36,37,38,39).
What are the key properties of 2-[6-[[4,6-bis[6-(diaminomethylideneamino)hexylamino]-1,3,5-triazin-2-yl]amino]hexyl]guanidine?
2-[6-[[4,6-bis[6-(diaminomethylideneamino)hexylamino]-1,3,5-triazin-2-yl]amino]hexyl]guanidine has a molecular weight of 549.78 g/mol, XLogP of 0.61, 24 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4,6-bis[6-(diaminomethylideneamino)hexylamino]-1,3,5-triazin-2-yl]amino]hexyl]guanidine is sourced from PubChem (CID 71589036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).