1-[4-[4-amino-2-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-2-yl]butyl]cyclohexyl]-2-methylbutyl]-2-methylguanidine

C48H77N6O6+ — CID 163159319

IUPAC1-[4-[4-amino-2-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-2-yl]butyl]cyclohexyl]-2-methylbutyl]-2-methylguanidine
SMILESC/N=C(\N)NCC(C)CCC1CCC(N)CC1CCCCC1[OH+][C-](CCc2ccc(O)c(OCC(O)C3=C[C+]4C(=N3)CCC3CCCC3C4CNCC(C)O)c2)C=C1CO
InChIInChI=1S/C48H76N6O6/c1-30(25-53-48(50)51-3)11-14-33-15-17-37(49)22-35(33)7-4-5-10-46-36(28-55)23-38(60-46)18-12-32-13-20-44(57)47(21-32)59-29-45(58)43-24-40-41(27-52-26-31(2)56)39-9-6-8-34(39)16-19-42(40)54-43/h13,20-21,23-24,30-31,33-35,37,39,41,45-46,52,55-56,58,60H,4-12,14-19,22,25-29,49H2,1-3H3,(H3-,50,51,53,57)/p+1
InChIKeyHTLOAXAURDAGBA-UHFFFAOYSA-O
MW834.18 g/mol
LogP5.39
Rot. Bonds22

About 1-[4-[4-amino-2-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-2-yl]butyl]cyclohexyl]-2-methylbutyl]-2-methylguanidine

1-[4-[4-amino-2-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-2-yl]butyl]cyclohexyl]-2-methylbutyl]-2-methylguanidine (PubChem CID 163159319) has the molecular formula C48H77N6O6+ and a molecular weight of 834.18 g/mol. Its IUPAC name is 1-[4-[4-amino-2-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-2-yl]butyl]cyclohexyl]-2-methylbutyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[4-[4-amino-2-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-2-yl]butyl]cyclohexyl]-2-methylbutyl]-2-methylguanidine
PubChem CID163159319
Molecular FormulaC48H77N6O6+
Molecular Weight834.18 g/mol
Exact Mass833.59
IUPAC Name1-[4-[4-amino-2-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-2-yl]butyl]cyclohexyl]-2-methylbutyl]-2-methylguanidine
SMILESC/N=C(\N)NCC(C)CCC1CCC(N)CC1CCCCC1[OH+][C-](CCc2ccc(O)c(OCC(O)C3=C[C+]4C(=N3)CCC3CCCC3C4CNCC(C)O)c2)C=C1CO
InChIInChI=1S/C48H76N6O6/c1-30(25-53-48(50)51-3)11-14-33-15-17-37(49)22-35(33)7-4-5-10-46-36(28-55)23-38(60-46)18-12-32-13-20-44(57)47(21-32)59-29-45(58)43-24-40-41(27-52-26-31(2)56)39-9-6-8-34(39)16-19-42(40)54-43/h13,20-21,23-24,30-31,33-35,37,39,41,45-46,52,55-56,58,60H,4-12,14-19,22,25-29,49H2,1-3H3,(H3-,50,51,53,57)/p+1
InChIKeyHTLOAXAURDAGBA-UHFFFAOYSA-O
XLogP5.39
TPSA203.77 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.18
LogP ≤ 55.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[4-[4-amino-2-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-2-yl]butyl]cyclohexyl]-2-methylbutyl]-2-methylguanidine with MolForge

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Related Compounds

1-[(2R)-4-[(1S,2R,4S)-2-[4-[5-[2-[3-[(2R)-2-[(5aR,8aS,9R)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-hydroxyphenyl]ethyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-2-yl]butyl]-4-aminocyclohexyl]-2-methylbutyl]-2-methylguanidine
CID 163159321
1-[(2R,6R)-10-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-hydroxyphenyl]ethyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-2-yl]-6-(2-aminoethyl)-2-methyldecyl]-2-methylguanidine
CID 163160759
4-[2-[2-(7-amino-10-hydroxydecyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]ethoxy]phenol
CID 163173485
4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-(methylamino)ethoxy]phenol
CID 163147763
2-[(2R)-2-[(5aR,8aS,9R)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-(methylamino)ethoxy]-4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol
CID 163147765
11-amino-10-[5-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-2-yl]pentyl]-4-(hydroxymethyl)-7,8-dithiatricyclo[11.3.1.05,16]heptadeca-1(16),2,4,14-tetraen-17-ol
CID 163129771
2-[(2R)-2-[(5aS,8aR,9R)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[5a,6,7,8,8a,9-hexahydro-4H-azuleno[6,5-b]pyrrol-9a-ylium-5,1'-cyclopentane]-2-yl]-2-hydroxyethoxy]-4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol
CID 163170830
2-[(2R)-2-[(5aR,8aS,9R)-9-[(1R)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-[2-[2-[(7S)-7-amino-10-hydroxydecyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol
CID 163157448
2-[(2R)-2-[(5aR,8aS,9R)-9-[(1S)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol
CID 163174864
2-[2-amino-8-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-2-yl]octyl]-6-(hydroxymethyl)-1,2-dihydronaphthalen-1-ol
CID 163180895
CID 163127903
CID 163127903
1-[4-[8-amino-3-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-10-bicyclo[4.3.1]decanyl]-2-methylbutyl]-2-methylguanidine
CID 163060011

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-2-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-2-yl]butyl]cyclohexyl]-2-methylbutyl]-2-methylguanidine?
The IUPAC name of 1-[4-[4-amino-2-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-2-yl]butyl]cyclohexyl]-2-methylbutyl]-2-methylguanidine (CID 163159319) is 1-[4-[4-amino-2-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-2-yl]butyl]cyclohexyl]-2-methylbutyl]-2-methylguanidine.
What is the SMILES notation for 1-[4-[4-amino-2-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-2-yl]butyl]cyclohexyl]-2-methylbutyl]-2-methylguanidine?
The canonical SMILES for 1-[4-[4-amino-2-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-2-yl]butyl]cyclohexyl]-2-methylbutyl]-2-methylguanidine is C/N=C(\N)NCC(C)CCC1CCC(N)CC1CCCCC1[OH+][C-](CCc2ccc(O)c(OCC(O)C3=C[C+]4C(=N3)CCC3CCCC3C4CNCC(C)O)c2)C=C1CO.
What is the InChIKey of 1-[4-[4-amino-2-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-2-yl]butyl]cyclohexyl]-2-methylbutyl]-2-methylguanidine?
The InChIKey is HTLOAXAURDAGBA-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H76N6O6/c1-30(25-53-48(50)51-3)11-14-33-15-17-37(49)22-35(33)7-4-5-10-46-36(28-55)23-38(60-46)18-12-32-13-20-44(57)47(21-32)59-29-45(58)43-24-40-41(27-52-26-31(2)56)39-9-6-8-34(39)16-19-42(40)54-43/h13,20-21,23-24,30-31,33-35,37,39,41,45-46,52,55-56,58,60H,4-12,14-19,22,25-29,49H2,1-3H3,(H3-,50,51,53,57)/p+1.
What are the key properties of 1-[4-[4-amino-2-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-2-yl]butyl]cyclohexyl]-2-methylbutyl]-2-methylguanidine?
1-[4-[4-amino-2-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-2-yl]butyl]cyclohexyl]-2-methylbutyl]-2-methylguanidine has a molecular weight of 834.18 g/mol, XLogP of 5.39, 22 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-2-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-2-yl]butyl]cyclohexyl]-2-methylbutyl]-2-methylguanidine is sourced from PubChem (CID 163159319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).