1-[3-[2-[5-[2-[3-carbamimidamidopropyl-[3-(diaminomethylideneamino)propyl]amino]ethyl-[(Z)-non-3-enoxy]phosphoryl]oxypentoxy-[(Z)-non-3-enoxy]phosphoryl]ethyl-[3-(diaminomethylideneamino)propyl]amino]propyl]guanidine;hexahydrochloride

C43H98Cl6N14O6P2 — CID 176531973

IUPAC1-[3-[2-[5-[2-[3-carbamimidamidopropyl-[3-(diaminomethylideneamino)propyl]amino]ethyl-[(Z)-non-3-enoxy]phosphoryl]oxypentoxy-[(Z)-non-3-enoxy]phosphoryl]ethyl-[3-(diaminomethylideneamino)propyl]amino]propyl]guanidine;hexahydrochloride
SMILESCl.Cl.Cl.Cl.Cl.Cl.[H]/N=C(\N)NCCCN(CCCN=C(N)N)CCP(=O)(OCC/C=C\CCCCC)OCCCCCOP(=O)(CCN(CCCN=C(N)N)CCCN/C(N)=N/[H])OCC/C=C\CCCCC
InChIInChI=1S/C43H92N14O6P2.6ClH/c1-3-5-7-9-11-13-16-34-60-64(58,38-32-56(28-20-24-52-40(44)45)29-21-25-53-41(46)47)62-36-18-15-19-37-63-65(59,61-35-17-14-12-10-8-6-4-2)39-33-57(30-22-26-54-42(48)49)31-23-27-55-43(50)51;;;;;;/h11-14H,3-10,15-39H2,1-2H3,(H4,44,45,52)(H4,46,47,53)(H4,48,49,54)(H4,50,51,55);6*1H/b13-11-,14-12-;;;;;;
InChIKeyGOJRVRZBAGQFNE-JCDWYFRHSA-N
MW1182.01 g/mol
LogP7.87
Rot. Bonds46

About 1-[3-[2-[5-[2-[3-carbamimidamidopropyl-[3-(diaminomethylideneamino)propyl]amino]ethyl-[(Z)-non-3-enoxy]phosphoryl]oxypentoxy-[(Z)-non-3-enoxy]phosphoryl]ethyl-[3-(diaminomethylideneamino)propyl]amino]propyl]guanidine;hexahydrochloride

1-[3-[2-[5-[2-[3-carbamimidamidopropyl-[3-(diaminomethylideneamino)propyl]amino]ethyl-[(Z)-non-3-enoxy]phosphoryl]oxypentoxy-[(Z)-non-3-enoxy]phosphoryl]ethyl-[3-(diaminomethylideneamino)propyl]amino]propyl]guanidine;hexahydrochloride (PubChem CID 176531973) has the molecular formula C43H98Cl6N14O6P2 and a molecular weight of 1182.01 g/mol. Its IUPAC name is 1-[3-[2-[5-[2-[3-carbamimidamidopropyl-[3-(diaminomethylideneamino)propyl]amino]ethyl-[(Z)-non-3-enoxy]phosphoryl]oxypentoxy-[(Z)-non-3-enoxy]phosphoryl]ethyl-[3-(diaminomethylideneamino)propyl]amino]propyl]guanidine;hexahydrochloride.

Molecular Properties

Compound Name1-[3-[2-[5-[2-[3-carbamimidamidopropyl-[3-(diaminomethylideneamino)propyl]amino]ethyl-[(Z)-non-3-enoxy]phosphoryl]oxypentoxy-[(Z)-non-3-enoxy]phosphoryl]ethyl-[3-(diaminomethylideneamino)propyl]amino]propyl]guanidine;hexahydrochloride
PubChem CID176531973
Molecular FormulaC43H98Cl6N14O6P2
Molecular Weight1182.01 g/mol
Exact Mass1178.54
IUPAC Name1-[3-[2-[5-[2-[3-carbamimidamidopropyl-[3-(diaminomethylideneamino)propyl]amino]ethyl-[(Z)-non-3-enoxy]phosphoryl]oxypentoxy-[(Z)-non-3-enoxy]phosphoryl]ethyl-[3-(diaminomethylideneamino)propyl]amino]propyl]guanidine;hexahydrochloride
SMILESCl.Cl.Cl.Cl.Cl.Cl.[H]/N=C(\N)NCCCN(CCCN=C(N)N)CCP(=O)(OCC/C=C\CCCCC)OCCCCCOP(=O)(CCN(CCCN=C(N)N)CCCN/C(N)=N/[H])OCC/C=C\CCCCC
InChIInChI=1S/C43H92N14O6P2.6ClH/c1-3-5-7-9-11-13-16-34-60-64(58,38-32-56(28-20-24-52-40(44)45)29-21-25-53-41(46)47)62-36-18-15-19-37-63-65(59,61-35-17-14-12-10-8-6-4-2)39-33-57(30-22-26-54-42(48)49)31-23-27-55-43(50)51;;;;;;/h11-14H,3-10,15-39H2,1-2H3,(H4,44,45,52)(H4,46,47,53)(H4,48,49,54)(H4,50,51,55);6*1H/b13-11-,14-12-;;;;;;
InChIKeyGOJRVRZBAGQFNE-JCDWYFRHSA-N
XLogP7.87
TPSA330.14 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds46
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001182.01
LogP ≤ 57.87
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-[3-[2-[5-[2-[3-carbamimidamidopropyl-[3-(diaminomethylideneamino)propyl]amino]ethyl-[(Z)-non-3-enoxy]phosphoryl]oxypentoxy-[(Z)-non-3-enoxy]phosphoryl]ethyl-[3-(diaminomethylideneamino)propyl]amino]propyl]guanidine;hexahydrochloride with MolForge

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Related Compounds

N'-[3-[4-[3-(diaminomethylideneamino)propyl-[(Z)-octadec-9-enyl]amino]butyl-octadec-9-enylamino]propyl]ethanimidamide
CID 58785251
N'-[2-[2-[2-[2-[3-aminopropyl(octadec-9-enyl)amino]ethoxy]ethoxy]ethoxy]ethyl]-N'-octadec-9-enylpropane-1,3-diamine;2,5-bis(3-aminopropylamino)-N-[3-[2-[2-[2-[3-[2,5-bis(3-aminopropylamino)pentanoylamino]propyl-[(Z)-octadec-9-enyl]amino]ethoxy]ethoxy]ethyl-[(Z)-octadec-9-enyl]amino]propyl]pentanamide;1-[3-[4-[[3-(diaminomethylideneamino)-2-methylpropyl]-octadec-9-enylamino]butyl-octadec-9-enylamino]-2-methylpropyl]guanidine;1-[3-[4-[3-(diaminomethylideneamino)propyl-octadec-9-enylamino]butyl-octadec-9-enylamino]propyl]guanidine
CID 176521361
1-[12-(diaminomethylideneamino)dodecyl]guanidine;tetrahydrochloride
CID 176518301
1-[3-[4-[[3-(diaminomethylideneamino)-2-methylpropyl]-[(E)-octadec-9-enyl]amino]butyl-[(Z)-octadec-9-enyl]amino]-2-methylpropyl]guanidine
CID 176526595
1-[8-[8-(diaminomethylideneamino)octoxy]octyl]guanidine
CID 176522885
1-[3-[4-[[3-(diaminomethylideneamino)-2-hydroxypropyl]-[(E)-octadec-9-enyl]amino]butyl-[(E)-octadec-9-enyl]amino]-2-hydroxypropyl]guanidine
CID 176517013
N-(3-carbamimidamidopropyl)-N-[3-(diaminomethylideneamino)propyl]-4,4-dimethylpentanamide
CID 176527557
1-[3-[4-[[3-(diaminomethylideneamino)-2-hydroxypropyl]-octadec-9-enylamino]butyl-dodec-9-enylamino]-2-hydroxypropyl]guanidine
CID 176527536
2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylphosphanium
CID 10605415
1-[10-(diaminomethylideneamino)decyl]guanidine;hydron;dichloride
CID 176533607
[(Z)-octadec-9-enoxy]-propylphosphinic acid
CID 139947162
2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylarsanium
CID 10748146

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[5-[2-[3-carbamimidamidopropyl-[3-(diaminomethylideneamino)propyl]amino]ethyl-[(Z)-non-3-enoxy]phosphoryl]oxypentoxy-[(Z)-non-3-enoxy]phosphoryl]ethyl-[3-(diaminomethylideneamino)propyl]amino]propyl]guanidine;hexahydrochloride?
The IUPAC name of 1-[3-[2-[5-[2-[3-carbamimidamidopropyl-[3-(diaminomethylideneamino)propyl]amino]ethyl-[(Z)-non-3-enoxy]phosphoryl]oxypentoxy-[(Z)-non-3-enoxy]phosphoryl]ethyl-[3-(diaminomethylideneamino)propyl]amino]propyl]guanidine;hexahydrochloride (CID 176531973) is 1-[3-[2-[5-[2-[3-carbamimidamidopropyl-[3-(diaminomethylideneamino)propyl]amino]ethyl-[(Z)-non-3-enoxy]phosphoryl]oxypentoxy-[(Z)-non-3-enoxy]phosphoryl]ethyl-[3-(diaminomethylideneamino)propyl]amino]propyl]guanidine;hexahydrochloride.
What is the SMILES notation for 1-[3-[2-[5-[2-[3-carbamimidamidopropyl-[3-(diaminomethylideneamino)propyl]amino]ethyl-[(Z)-non-3-enoxy]phosphoryl]oxypentoxy-[(Z)-non-3-enoxy]phosphoryl]ethyl-[3-(diaminomethylideneamino)propyl]amino]propyl]guanidine;hexahydrochloride?
The canonical SMILES for 1-[3-[2-[5-[2-[3-carbamimidamidopropyl-[3-(diaminomethylideneamino)propyl]amino]ethyl-[(Z)-non-3-enoxy]phosphoryl]oxypentoxy-[(Z)-non-3-enoxy]phosphoryl]ethyl-[3-(diaminomethylideneamino)propyl]amino]propyl]guanidine;hexahydrochloride is Cl.Cl.Cl.Cl.Cl.Cl.[H]/N=C(\N)NCCCN(CCCN=C(N)N)CCP(=O)(OCC/C=C\CCCCC)OCCCCCOP(=O)(CCN(CCCN=C(N)N)CCCN/C(N)=N/[H])OCC/C=C\CCCCC.
What is the InChIKey of 1-[3-[2-[5-[2-[3-carbamimidamidopropyl-[3-(diaminomethylideneamino)propyl]amino]ethyl-[(Z)-non-3-enoxy]phosphoryl]oxypentoxy-[(Z)-non-3-enoxy]phosphoryl]ethyl-[3-(diaminomethylideneamino)propyl]amino]propyl]guanidine;hexahydrochloride?
The InChIKey is GOJRVRZBAGQFNE-JCDWYFRHSA-N. The full InChI is InChI=1S/C43H92N14O6P2.6ClH/c1-3-5-7-9-11-13-16-34-60-64(58,38-32-56(28-20-24-52-40(44)45)29-21-25-53-41(46)47)62-36-18-15-19-37-63-65(59,61-35-17-14-12-10-8-6-4-2)39-33-57(30-22-26-54-42(48)49)31-23-27-55-43(50)51;;;;;;/h11-14H,3-10,15-39H2,1-2H3,(H4,44,45,52)(H4,46,47,53)(H4,48,49,54)(H4,50,51,55);6*1H/b13-11-,14-12-;;;;;;.
What are the key properties of 1-[3-[2-[5-[2-[3-carbamimidamidopropyl-[3-(diaminomethylideneamino)propyl]amino]ethyl-[(Z)-non-3-enoxy]phosphoryl]oxypentoxy-[(Z)-non-3-enoxy]phosphoryl]ethyl-[3-(diaminomethylideneamino)propyl]amino]propyl]guanidine;hexahydrochloride?
1-[3-[2-[5-[2-[3-carbamimidamidopropyl-[3-(diaminomethylideneamino)propyl]amino]ethyl-[(Z)-non-3-enoxy]phosphoryl]oxypentoxy-[(Z)-non-3-enoxy]phosphoryl]ethyl-[3-(diaminomethylideneamino)propyl]amino]propyl]guanidine;hexahydrochloride has a molecular weight of 1182.01 g/mol, XLogP of 7.87, 46 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[5-[2-[3-carbamimidamidopropyl-[3-(diaminomethylideneamino)propyl]amino]ethyl-[(Z)-non-3-enoxy]phosphoryl]oxypentoxy-[(Z)-non-3-enoxy]phosphoryl]ethyl-[3-(diaminomethylideneamino)propyl]amino]propyl]guanidine;hexahydrochloride is sourced from PubChem (CID 176531973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).