2-[2-[bis[6-(diaminomethylideneamino)hexyl]carbamoyloxy]ethyl-[4-methyl-6-[4-(8-oxononanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl N,N-bis[6-(diaminomethylideneamino)hexyl]carbamate

C51H98N20O6 — CID 88938815

IUPAC2-[2-[bis[6-(diaminomethylideneamino)hexyl]carbamoyloxy]ethyl-[4-methyl-6-[4-(8-oxononanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl N,N-bis[6-(diaminomethylideneamino)hexyl]carbamate
SMILESCC(=O)CCCCCCC(=O)N1CCN(c2nc(C)nc(N(CCOC(=O)N(CCCCCCN=C(N)N)CCCCCCN=C(N)N)CCOC(=O)N(CCCCCCN=C(N)N)CCCCCCN=C(N)N)n2)CC1
InChIInChI=1S/C51H98N20O6/c1-41(72)23-13-3-4-14-24-43(73)67-33-35-68(36-34-67)48-64-42(2)65-49(66-48)69(37-39-76-50(74)70(29-19-9-5-15-25-60-44(52)53)30-20-10-6-16-26-61-45(54)55)38-40-77-51(75)71(31-21-11-7-17-27-62-46(56)57)32-22-12-8-18-28-63-47(58)59/h3-40H2,1-2H3,(H4,52,53,60)(H4,54,55,61)(H4,56,57,62)(H4,58,59,63)
InChIKeyYGBBWARYAFDCHV-UHFFFAOYSA-N
MW1087.48 g/mol
LogP2.78
Rot. Bonds43

About 2-[2-[bis[6-(diaminomethylideneamino)hexyl]carbamoyloxy]ethyl-[4-methyl-6-[4-(8-oxononanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl N,N-bis[6-(diaminomethylideneamino)hexyl]carbamate

2-[2-[bis[6-(diaminomethylideneamino)hexyl]carbamoyloxy]ethyl-[4-methyl-6-[4-(8-oxononanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl N,N-bis[6-(diaminomethylideneamino)hexyl]carbamate (PubChem CID 88938815) has the molecular formula C51H98N20O6 and a molecular weight of 1087.48 g/mol. Its IUPAC name is 2-[2-[bis[6-(diaminomethylideneamino)hexyl]carbamoyloxy]ethyl-[4-methyl-6-[4-(8-oxononanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl N,N-bis[6-(diaminomethylideneamino)hexyl]carbamate.

Molecular Properties

Compound Name2-[2-[bis[6-(diaminomethylideneamino)hexyl]carbamoyloxy]ethyl-[4-methyl-6-[4-(8-oxononanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl N,N-bis[6-(diaminomethylideneamino)hexyl]carbamate
PubChem CID88938815
Molecular FormulaC51H98N20O6
Molecular Weight1087.48 g/mol
Exact Mass1086.80
IUPAC Name2-[2-[bis[6-(diaminomethylideneamino)hexyl]carbamoyloxy]ethyl-[4-methyl-6-[4-(8-oxononanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl N,N-bis[6-(diaminomethylideneamino)hexyl]carbamate
SMILESCC(=O)CCCCCCC(=O)N1CCN(c2nc(C)nc(N(CCOC(=O)N(CCCCCCN=C(N)N)CCCCCCN=C(N)N)CCOC(=O)N(CCCCCCN=C(N)N)CCCCCCN=C(N)N)n2)CC1
InChIInChI=1S/C51H98N20O6/c1-41(72)23-13-3-4-14-24-43(73)67-33-35-68(36-34-67)48-64-42(2)65-49(66-48)69(37-39-76-50(74)70(29-19-9-5-15-25-60-44(52)53)30-20-10-6-16-26-61-45(54)55)38-40-77-51(75)71(31-21-11-7-17-27-62-46(56)57)32-22-12-8-18-28-63-47(58)59/h3-40H2,1-2H3,(H4,52,53,60)(H4,54,55,61)(H4,56,57,62)(H4,58,59,63)
InChIKeyYGBBWARYAFDCHV-UHFFFAOYSA-N
XLogP2.78
TPSA399.21 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds43
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.48
LogP ≤ 52.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

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'}

Analyze 2-[2-[bis[6-(diaminomethylideneamino)hexyl]carbamoyloxy]ethyl-[4-methyl-6-[4-(8-oxononanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl N,N-bis[6-(diaminomethylideneamino)hexyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis[6-(diaminomethylideneamino)hexyl]carbamoyloxy]ethyl-[4-methyl-6-[4-(8-oxononanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl N,N-bis[6-(diaminomethylideneamino)hexyl]carbamate?
The IUPAC name of 2-[2-[bis[6-(diaminomethylideneamino)hexyl]carbamoyloxy]ethyl-[4-methyl-6-[4-(8-oxononanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl N,N-bis[6-(diaminomethylideneamino)hexyl]carbamate (CID 88938815) is 2-[2-[bis[6-(diaminomethylideneamino)hexyl]carbamoyloxy]ethyl-[4-methyl-6-[4-(8-oxononanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl N,N-bis[6-(diaminomethylideneamino)hexyl]carbamate.
What is the SMILES notation for 2-[2-[bis[6-(diaminomethylideneamino)hexyl]carbamoyloxy]ethyl-[4-methyl-6-[4-(8-oxononanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl N,N-bis[6-(diaminomethylideneamino)hexyl]carbamate?
The canonical SMILES for 2-[2-[bis[6-(diaminomethylideneamino)hexyl]carbamoyloxy]ethyl-[4-methyl-6-[4-(8-oxononanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl N,N-bis[6-(diaminomethylideneamino)hexyl]carbamate is CC(=O)CCCCCCC(=O)N1CCN(c2nc(C)nc(N(CCOC(=O)N(CCCCCCN=C(N)N)CCCCCCN=C(N)N)CCOC(=O)N(CCCCCCN=C(N)N)CCCCCCN=C(N)N)n2)CC1.
What is the InChIKey of 2-[2-[bis[6-(diaminomethylideneamino)hexyl]carbamoyloxy]ethyl-[4-methyl-6-[4-(8-oxononanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl N,N-bis[6-(diaminomethylideneamino)hexyl]carbamate?
The InChIKey is YGBBWARYAFDCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H98N20O6/c1-41(72)23-13-3-4-14-24-43(73)67-33-35-68(36-34-67)48-64-42(2)65-49(66-48)69(37-39-76-50(74)70(29-19-9-5-15-25-60-44(52)53)30-20-10-6-16-26-61-45(54)55)38-40-77-51(75)71(31-21-11-7-17-27-62-46(56)57)32-22-12-8-18-28-63-47(58)59/h3-40H2,1-2H3,(H4,52,53,60)(H4,54,55,61)(H4,56,57,62)(H4,58,59,63).
What are the key properties of 2-[2-[bis[6-(diaminomethylideneamino)hexyl]carbamoyloxy]ethyl-[4-methyl-6-[4-(8-oxononanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl N,N-bis[6-(diaminomethylideneamino)hexyl]carbamate?
2-[2-[bis[6-(diaminomethylideneamino)hexyl]carbamoyloxy]ethyl-[4-methyl-6-[4-(8-oxononanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl N,N-bis[6-(diaminomethylideneamino)hexyl]carbamate has a molecular weight of 1087.48 g/mol, XLogP of 2.78, 43 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis[6-(diaminomethylideneamino)hexyl]carbamoyloxy]ethyl-[4-methyl-6-[4-(8-oxononanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl N,N-bis[6-(diaminomethylideneamino)hexyl]carbamate is sourced from PubChem (CID 88938815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).