[6-amino-5-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-(octanoylamino)hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]-6-oxohexyl]azanium

C84H170N18O12+6 — CID 71591888

IUPAC[6-amino-5-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-(octanoylamino)hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]-6-oxohexyl]azanium
SMILESCCCCCCCC(=O)NC(CCCC[NH3+])C(=O)NCCCCCCCC(=O)NC(CCCC[NH3+])C(=O)NCCCCCCCC(=O)NC(CCCC[NH3+])C(=O)NCCCCCCCC(=O)NC(CCCC[NH3+])C(=O)NCCCCCCCC(=O)NC(CCCC[NH3+])C(=O)NCCCCCCCC(=O)NC(CCCC[NH3+])C(N)=O
InChIInChI=1S/C84H164N18O12/c1-2-3-4-10-21-51-74(104)98-68(45-28-34-57-86)80(110)92-63-40-17-6-12-23-53-76(106)100-70(47-30-36-59-88)82(112)94-65-42-19-8-14-25-55-78(108)102-72(49-32-38-61-90)84(114)96-66-43-20-9-15-26-54-77(107)101-71(48-31-37-60-89)83(113)95-64-41-18-7-13-24-52-75(105)99-69(46-29-35-58-87)81(111)93-62-39-16-5-11-22-50-73(103)97-67(79(91)109)44-27-33-56-85/h67-72H,2-66,85-90H2,1H3,(H2,91,109)(H,92,110)(H,93,111)(H,94,112)(H,95,113)(H,96,114)(H,97,103)(H,98,104)(H,99,105)(H,100,106)(H,101,107)(H,102,108)/p+6
InChIKeyGKTMYMZEYNUKJN-UHFFFAOYSA-T
MW1624.40 g/mol
LogP2.50
Rot. Bonds82

About [6-amino-5-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-(octanoylamino)hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]-6-oxohexyl]azanium

[6-amino-5-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-(octanoylamino)hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]-6-oxohexyl]azanium (PubChem CID 71591888) has the molecular formula C84H170N18O12+6 and a molecular weight of 1624.40 g/mol. Its IUPAC name is [6-amino-5-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-(octanoylamino)hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]-6-oxohexyl]azanium.

Molecular Properties

Compound Name[6-amino-5-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-(octanoylamino)hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]-6-oxohexyl]azanium
PubChem CID71591888
Molecular FormulaC84H170N18O12+6
Molecular Weight1624.40 g/mol
Exact Mass1623.32
IUPAC Name[6-amino-5-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-(octanoylamino)hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]-6-oxohexyl]azanium
SMILESCCCCCCCC(=O)NC(CCCC[NH3+])C(=O)NCCCCCCCC(=O)NC(CCCC[NH3+])C(=O)NCCCCCCCC(=O)NC(CCCC[NH3+])C(=O)NCCCCCCCC(=O)NC(CCCC[NH3+])C(=O)NCCCCCCCC(=O)NC(CCCC[NH3+])C(=O)NCCCCCCCC(=O)NC(CCCC[NH3+])C(N)=O
InChIInChI=1S/C84H164N18O12/c1-2-3-4-10-21-51-74(104)98-68(45-28-34-57-86)80(110)92-63-40-17-6-12-23-53-76(106)100-70(47-30-36-59-88)82(112)94-65-42-19-8-14-25-55-78(108)102-72(49-32-38-61-90)84(114)96-66-43-20-9-15-26-54-77(107)101-71(48-31-37-60-89)83(113)95-64-41-18-7-13-24-52-75(105)99-69(46-29-35-58-87)81(111)93-62-39-16-5-11-22-50-73(103)97-67(79(91)109)44-27-33-56-85/h67-72H,2-66,85-90H2,1H3,(H2,91,109)(H,92,110)(H,93,111)(H,94,112)(H,95,113)(H,96,114)(H,97,103)(H,98,104)(H,99,105)(H,100,106)(H,101,107)(H,102,108)/p+6
InChIKeyGKTMYMZEYNUKJN-UHFFFAOYSA-T
XLogP2.50
TPSA529.03 Ų
H-Bond Donors18
H-Bond Acceptors12
Rotatable Bonds82
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001624.40
LogP ≤ 52.50
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [6-amino-5-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-(octanoylamino)hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]-6-oxohexyl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-amino-5-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-(octanoylamino)hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]-6-oxohexyl]azanium?
The IUPAC name of [6-amino-5-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-(octanoylamino)hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]-6-oxohexyl]azanium (CID 71591888) is [6-amino-5-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-(octanoylamino)hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]-6-oxohexyl]azanium.
What is the SMILES notation for [6-amino-5-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-(octanoylamino)hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]-6-oxohexyl]azanium?
The canonical SMILES for [6-amino-5-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-(octanoylamino)hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]-6-oxohexyl]azanium is CCCCCCCC(=O)NC(CCCC[NH3+])C(=O)NCCCCCCCC(=O)NC(CCCC[NH3+])C(=O)NCCCCCCCC(=O)NC(CCCC[NH3+])C(=O)NCCCCCCCC(=O)NC(CCCC[NH3+])C(=O)NCCCCCCCC(=O)NC(CCCC[NH3+])C(=O)NCCCCCCCC(=O)NC(CCCC[NH3+])C(N)=O.
What is the InChIKey of [6-amino-5-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-(octanoylamino)hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]-6-oxohexyl]azanium?
The InChIKey is GKTMYMZEYNUKJN-UHFFFAOYSA-T. The full InChI is InChI=1S/C84H164N18O12/c1-2-3-4-10-21-51-74(104)98-68(45-28-34-57-86)80(110)92-63-40-17-6-12-23-53-76(106)100-70(47-30-36-59-88)82(112)94-65-42-19-8-14-25-55-78(108)102-72(49-32-38-61-90)84(114)96-66-43-20-9-15-26-54-77(107)101-71(48-31-37-60-89)83(113)95-64-41-18-7-13-24-52-75(105)99-69(46-29-35-58-87)81(111)93-62-39-16-5-11-22-50-73(103)97-67(79(91)109)44-27-33-56-85/h67-72H,2-66,85-90H2,1H3,(H2,91,109)(H,92,110)(H,93,111)(H,94,112)(H,95,113)(H,96,114)(H,97,103)(H,98,104)(H,99,105)(H,100,106)(H,101,107)(H,102,108)/p+6.
What are the key properties of [6-amino-5-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-(octanoylamino)hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]-6-oxohexyl]azanium?
[6-amino-5-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-(octanoylamino)hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]-6-oxohexyl]azanium has a molecular weight of 1624.40 g/mol, XLogP of 2.50, 82 rotatable bonds, 18 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-5-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-(octanoylamino)hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]-6-oxohexyl]azanium is sourced from PubChem (CID 71591888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).