2-[1-[[5-(3-acetyloxy-5-hydroxydecyl)-3-cyclopentyloxy-2-hydroxycyclohexyl]methyl]-3-[(2-aminopiperidin-1-ium-4-yl)methyl]-5-oxopyrrolidin-3-yl]ethyl-(diaminomethylidene)azanium

C37H70N6O6+2 — CID 163149880

IUPAC2-[1-[[5-(3-acetyloxy-5-hydroxydecyl)-3-cyclopentyloxy-2-hydroxycyclohexyl]methyl]-3-[(2-aminopiperidin-1-ium-4-yl)methyl]-5-oxopyrrolidin-3-yl]ethyl-(diaminomethylidene)azanium
SMILESCCCCCC(O)CC(CCC1CC(CN2CC(CC[NH+]=C(N)N)(CC3CC[NH2+]C(N)C3)CC2=O)C(O)C(OC2CCCC2)C1)OC(C)=O
InChIInChI=1S/C37H68N6O6/c1-3-4-5-8-29(45)20-31(48-25(2)44)12-11-26-17-28(35(47)32(18-26)49-30-9-6-7-10-30)23-43-24-37(22-34(43)46,14-16-42-36(39)40)21-27-13-15-41-33(38)19-27/h26-33,35,41,45,47H,3-24,38H2,1-2H3,(H4,39,40,42)/p+2
InChIKeyIUKGYIDSIGJMQG-UHFFFAOYSA-P
MW695.00 g/mol
LogP0.36
Rot. Bonds19

About 2-[1-[[5-(3-acetyloxy-5-hydroxydecyl)-3-cyclopentyloxy-2-hydroxycyclohexyl]methyl]-3-[(2-aminopiperidin-1-ium-4-yl)methyl]-5-oxopyrrolidin-3-yl]ethyl-(diaminomethylidene)azanium

2-[1-[[5-(3-acetyloxy-5-hydroxydecyl)-3-cyclopentyloxy-2-hydroxycyclohexyl]methyl]-3-[(2-aminopiperidin-1-ium-4-yl)methyl]-5-oxopyrrolidin-3-yl]ethyl-(diaminomethylidene)azanium (PubChem CID 163149880) has the molecular formula C37H70N6O6+2 and a molecular weight of 695.00 g/mol. Its IUPAC name is 2-[1-[[5-(3-acetyloxy-5-hydroxydecyl)-3-cyclopentyloxy-2-hydroxycyclohexyl]methyl]-3-[(2-aminopiperidin-1-ium-4-yl)methyl]-5-oxopyrrolidin-3-yl]ethyl-(diaminomethylidene)azanium.

Molecular Properties

Compound Name2-[1-[[5-(3-acetyloxy-5-hydroxydecyl)-3-cyclopentyloxy-2-hydroxycyclohexyl]methyl]-3-[(2-aminopiperidin-1-ium-4-yl)methyl]-5-oxopyrrolidin-3-yl]ethyl-(diaminomethylidene)azanium
PubChem CID163149880
Molecular FormulaC37H70N6O6+2
Molecular Weight695.00 g/mol
Exact Mass694.53
IUPAC Name2-[1-[[5-(3-acetyloxy-5-hydroxydecyl)-3-cyclopentyloxy-2-hydroxycyclohexyl]methyl]-3-[(2-aminopiperidin-1-ium-4-yl)methyl]-5-oxopyrrolidin-3-yl]ethyl-(diaminomethylidene)azanium
SMILESCCCCCC(O)CC(CCC1CC(CN2CC(CC[NH+]=C(N)N)(CC3CC[NH2+]C(N)C3)CC2=O)C(O)C(OC2CCCC2)C1)OC(C)=O
InChIInChI=1S/C37H68N6O6/c1-3-4-5-8-29(45)20-31(48-25(2)44)12-11-26-17-28(35(47)32(18-26)49-30-9-6-7-10-30)23-43-24-37(22-34(43)46,14-16-42-36(39)40)21-27-13-15-41-33(38)19-27/h26-33,35,41,45,47H,3-24,38H2,1-2H3,(H4,39,40,42)/p+2
InChIKeyIUKGYIDSIGJMQG-UHFFFAOYSA-P
XLogP0.36
TPSA204.94 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.00
LogP ≤ 50.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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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Related Compounds

[1-[3-[[4-[(2-aminopiperidin-4-yl)methyl]-4-[2-(diaminomethylideneamino)ethyl]-2-oxopyrrolidin-1-yl]methyl]-5-cyclopentyloxy-4-hydroxycyclohexyl]-5-hydroxydecan-3-yl] acetate
CID 163149881
[(3R,5S)-3-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]decan-5-yl] acetate
CID 163169062
[(3R,5S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxydecan-3-yl] acetate
CID 162936966
[1-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-5-hydroxydecan-3-yl] acetate
CID 162995410
[5-hydroxy-1-[4-hydroxy-3-methoxy-5-[(2-oxo-5-pentylpyrrolidin-1-yl)methyl]phenyl]decan-3-yl] acetate
CID 162825983
[1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-hydroxy-12-phenyldodecan-3-yl] acetate
CID 163054103
[(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3S,7R)-3-(2-hydroxyethyl)-7-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate
CID 163153388
hexyl (1aS,7aR)-7a-[5-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
CID 163140105
1-cyclopentyldecan-3-ol
CID 115783211
(3R)-3-acetyloxynonanoic acid
CID 54016264
(3R,5R)-3,5-diacetyloxyhexacosanoic acid
CID 102203179
methyl 2-acetyloxy-10-(2-hexylcyclopropyl)decanoate
CID 544394

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-(3-acetyloxy-5-hydroxydecyl)-3-cyclopentyloxy-2-hydroxycyclohexyl]methyl]-3-[(2-aminopiperidin-1-ium-4-yl)methyl]-5-oxopyrrolidin-3-yl]ethyl-(diaminomethylidene)azanium?
The IUPAC name of 2-[1-[[5-(3-acetyloxy-5-hydroxydecyl)-3-cyclopentyloxy-2-hydroxycyclohexyl]methyl]-3-[(2-aminopiperidin-1-ium-4-yl)methyl]-5-oxopyrrolidin-3-yl]ethyl-(diaminomethylidene)azanium (CID 163149880) is 2-[1-[[5-(3-acetyloxy-5-hydroxydecyl)-3-cyclopentyloxy-2-hydroxycyclohexyl]methyl]-3-[(2-aminopiperidin-1-ium-4-yl)methyl]-5-oxopyrrolidin-3-yl]ethyl-(diaminomethylidene)azanium.
What is the SMILES notation for 2-[1-[[5-(3-acetyloxy-5-hydroxydecyl)-3-cyclopentyloxy-2-hydroxycyclohexyl]methyl]-3-[(2-aminopiperidin-1-ium-4-yl)methyl]-5-oxopyrrolidin-3-yl]ethyl-(diaminomethylidene)azanium?
The canonical SMILES for 2-[1-[[5-(3-acetyloxy-5-hydroxydecyl)-3-cyclopentyloxy-2-hydroxycyclohexyl]methyl]-3-[(2-aminopiperidin-1-ium-4-yl)methyl]-5-oxopyrrolidin-3-yl]ethyl-(diaminomethylidene)azanium is CCCCCC(O)CC(CCC1CC(CN2CC(CC[NH+]=C(N)N)(CC3CC[NH2+]C(N)C3)CC2=O)C(O)C(OC2CCCC2)C1)OC(C)=O.
What is the InChIKey of 2-[1-[[5-(3-acetyloxy-5-hydroxydecyl)-3-cyclopentyloxy-2-hydroxycyclohexyl]methyl]-3-[(2-aminopiperidin-1-ium-4-yl)methyl]-5-oxopyrrolidin-3-yl]ethyl-(diaminomethylidene)azanium?
The InChIKey is IUKGYIDSIGJMQG-UHFFFAOYSA-P. The full InChI is InChI=1S/C37H68N6O6/c1-3-4-5-8-29(45)20-31(48-25(2)44)12-11-26-17-28(35(47)32(18-26)49-30-9-6-7-10-30)23-43-24-37(22-34(43)46,14-16-42-36(39)40)21-27-13-15-41-33(38)19-27/h26-33,35,41,45,47H,3-24,38H2,1-2H3,(H4,39,40,42)/p+2.
What are the key properties of 2-[1-[[5-(3-acetyloxy-5-hydroxydecyl)-3-cyclopentyloxy-2-hydroxycyclohexyl]methyl]-3-[(2-aminopiperidin-1-ium-4-yl)methyl]-5-oxopyrrolidin-3-yl]ethyl-(diaminomethylidene)azanium?
2-[1-[[5-(3-acetyloxy-5-hydroxydecyl)-3-cyclopentyloxy-2-hydroxycyclohexyl]methyl]-3-[(2-aminopiperidin-1-ium-4-yl)methyl]-5-oxopyrrolidin-3-yl]ethyl-(diaminomethylidene)azanium has a molecular weight of 695.00 g/mol, XLogP of 0.36, 19 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[5-(3-acetyloxy-5-hydroxydecyl)-3-cyclopentyloxy-2-hydroxycyclohexyl]methyl]-3-[(2-aminopiperidin-1-ium-4-yl)methyl]-5-oxopyrrolidin-3-yl]ethyl-(diaminomethylidene)azanium is sourced from PubChem (CID 163149880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).