(5-azaniumyl-1-carboxypentyl)azanium;[1-[6-(2-azaniumyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]azanium;(6-azaniumyl-1-oxo-1-phenylmethoxyhexan-2-yl)azanium;bis(2,5-dioxopyrrolidin-1-yl) decanedioate;6-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-2-(3-oxobutanoylamino)hexanoic acid;hexakis(4-methylbenzenesulfonate)

C146H219N13O48S6 — CID 159520663

About (5-azaniumyl-1-carboxypentyl)azanium;[1-[6-(2-azaniumyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]azanium;(6-azaniumyl-1-oxo-1-phenylmethoxyhexan-2-yl)azanium;bis(2,5-dioxopyrrolidin-1-yl) decanedioate;6-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-2-(3-oxobutanoylamino)hexanoic acid;hexakis(4-methylbenzenesulfonate)

(5-azaniumyl-1-carboxypentyl)azanium;[1-[6-(2-azaniumyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]azanium;(6-azaniumyl-1-oxo-1-phenylmethoxyhexan-2-yl)azanium;bis(2,5-dioxopyrrolidin-1-yl) decanedioate;6-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-2-(3-oxobutanoylamino)hexanoic acid;hexakis(4-methylbenzenesulfonate) (PubChem CID 159520663) has the molecular formula C146H219N13O48S6 and a molecular weight of 3116.80 g/mol. Its IUPAC name is (5-azaniumyl-1-carboxypentyl)azanium;[1-[6-(2-azaniumyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]azanium;(6-azaniumyl-1-oxo-1-phenylmethoxyhexan-2-yl)azanium;bis(2,5-dioxopyrrolidin-1-yl) decanedioate;6-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-2-(3-oxobutanoylamino)hexanoic acid;hexakis(4-methylbenzenesulfonate).

Molecular Properties

• Compound Name: (5-azaniumyl-1-carboxypentyl)azanium;[1-[6-(2-azaniumyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]azanium;(6-azaniumyl-1-oxo-1-phenylmethoxyhexan-2-yl)azanium;bis(2,5-dioxopyrrolidin-1-yl) decanedioate;6-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-2-(3-oxobutanoylamino)hexanoic acid;hexakis(4-methylbenzenesulfonate)
• PubChem CID: 159520663
• Molecular Formula: C146H219N13O48S6
• Molecular Weight: 3116.80 g/mol
• Exact Mass: 3114.34
• IUPAC Name: (5-azaniumyl-1-carboxypentyl)azanium;[1-[6-(2-azaniumyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]azanium;(6-azaniumyl-1-oxo-1-phenylmethoxyhexan-2-yl)azanium;bis(2,5-dioxopyrrolidin-1-yl) decanedioate;6-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-2-(3-oxobutanoylamino)hexanoic acid;hexakis(4-methylbenzenesulfonate)
• SMILES: CC(C)CC([NH3+])C(=O)OCCCCCCOC(=O)C([NH3+])CC(C)C.CCC(CC(C)C)C(=O)OCCCCCCOC(=O)C(CC(C)C)NC(=O)CC(=O)NCCCCC(NC(=O)CC(=O)NCCCCC(NC(=O)CC(C)=O)C(=O)O)C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O=C(CCCCCCCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O.[NH3+]CCCCC([NH3+])C(=O)O.[NH3+]CCCCC([NH3+])C(=O)OCc1ccccc1
• InChI: InChI=1S/C49H77N5O14.C18H24N2O8.C18H36N2O4.C13H20N2O2.6C7H8O3S.C6H14N2O2/c1-7-37(27-33(2)3)47(63)66-25-17-8-9-18-26-67-49(65)40(28-34(4)5)54-45(60)31-42(57)51-24-16-14-22-39(48(64)68-32-36-19-11-10-12-20-36)53-44(59)30-41(56)50-23-15-13-21-38(46(61)62)52-43(58)29-35(6)55;21-13-9-10-14(22)19(13)27-17(25)7-5-3-1-2-4-6-8-18(26)28-20-15(23)11-12-16(20)24;1-13(2)11-15(19)17(21)23-9-7-5-6-8-10-24-18(22)16(20)12-14(3)4;14-9-5-4-8-12(15)13(16)17-10-11-6-2-1-3-7-11;6*1-6-2-4-7(5-3-6)11(8,9)10;7-4-2-1-3-5(8)6(9)10/h10-12,19-20,33-34,37-40H,7-9,13-18,21-32H2,1-6H3,(H,50,56)(H,51,57)(H,52,58)(H,53,59)(H,54,60)(H,61,62);1-12H2;13-16H,5-12,19-20H2,1-4H3;1-3,6-7,12H,4-5,8-10,14-15H2;6*2-5H,1H3,(H,8,9,10);5H,1-4,7-8H2,(H,9,10)
• InChIKey: AJTLVZSXZMPBAH-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 1031.37 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 46
• Rotatable Bonds: 79
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3116.80
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-azaniumyl-1-carboxypentyl)azanium;[1-[6-(2-azaniumyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]azanium;(6-azaniumyl-1-oxo-1-phenylmethoxyhexan-2-yl)azanium;bis(2,5-dioxopyrrolidin-1-yl) decanedioate;6-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-2-(3-oxobutanoylamino)hexanoic acid;hexakis(4-methylbenzenesulfonate)?

The IUPAC name of (5-azaniumyl-1-carboxypentyl)azanium;[1-[6-(2-azaniumyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]azanium;(6-azaniumyl-1-oxo-1-phenylmethoxyhexan-2-yl)azanium;bis(2,5-dioxopyrrolidin-1-yl) decanedioate;6-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-2-(3-oxobutanoylamino)hexanoic acid;hexakis(4-methylbenzenesulfonate) (CID 159520663) is (5-azaniumyl-1-carboxypentyl)azanium;[1-[6-(2-azaniumyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]azanium;(6-azaniumyl-1-oxo-1-phenylmethoxyhexan-2-yl)azanium;bis(2,5-dioxopyrrolidin-1-yl) decanedioate;6-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-2-(3-oxobutanoylamino)hexanoic acid;hexakis(4-methylbenzenesulfonate).

What is the SMILES notation for (5-azaniumyl-1-carboxypentyl)azanium;[1-[6-(2-azaniumyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]azanium;(6-azaniumyl-1-oxo-1-phenylmethoxyhexan-2-yl)azanium;bis(2,5-dioxopyrrolidin-1-yl) decanedioate;6-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-2-(3-oxobutanoylamino)hexanoic acid;hexakis(4-methylbenzenesulfonate)?

The canonical SMILES for (5-azaniumyl-1-carboxypentyl)azanium;[1-[6-(2-azaniumyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]azanium;(6-azaniumyl-1-oxo-1-phenylmethoxyhexan-2-yl)azanium;bis(2,5-dioxopyrrolidin-1-yl) decanedioate;6-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-2-(3-oxobutanoylamino)hexanoic acid;hexakis(4-methylbenzenesulfonate) is CC(C)CC([NH3+])C(=O)OCCCCCCOC(=O)C([NH3+])CC(C)C.CCC(CC(C)C)C(=O)OCCCCCCOC(=O)C(CC(C)C)NC(=O)CC(=O)NCCCCC(NC(=O)CC(=O)NCCCCC(NC(=O)CC(C)=O)C(=O)O)C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O=C(CCCCCCCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O.[NH3+]CCCCC([NH3+])C(=O)O.[NH3+]CCCCC([NH3+])C(=O)OCc1ccccc1.

What is the InChIKey of (5-azaniumyl-1-carboxypentyl)azanium;[1-[6-(2-azaniumyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]azanium;(6-azaniumyl-1-oxo-1-phenylmethoxyhexan-2-yl)azanium;bis(2,5-dioxopyrrolidin-1-yl) decanedioate;6-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-2-(3-oxobutanoylamino)hexanoic acid;hexakis(4-methylbenzenesulfonate)?

The InChIKey is AJTLVZSXZMPBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H77N5O14.C18H24N2O8.C18H36N2O4.C13H20N2O2.6C7H8O3S.C6H14N2O2/c1-7-37(27-33(2)3)47(63)66-25-17-8-9-18-26-67-49(65)40(28-34(4)5)54-45(60)31-42(57)51-24-16-14-22-39(48(64)68-32-36-19-11-10-12-20-36)53-44(59)30-41(56)50-23-15-13-21-38(46(61)62)52-43(58)29-35(6)55;21-13-9-10-14(22)19(13)27-17(25)7-5-3-1-2-4-6-8-18(26)28-20-15(23)11-12-16(20)24;1-13(2)11-15(19)17(21)23-9-7-5-6-8-10-24-18(22)16(20)12-14(3)4;14-9-5-4-8-12(15)13(16)17-10-11-6-2-1-3-7-11;6*1-6-2-4-7(5-3-6)11(8,9)10;7-4-2-1-3-5(8)6(9)10/h10-12,19-20,33-34,37-40H,7-9,13-18,21-32H2,1-6H3,(H,50,56)(H,51,57)(H,52,58)(H,53,59)(H,54,60)(H,61,62);1-12H2;13-16H,5-12,19-20H2,1-4H3;1-3,6-7,12H,4-5,8-10,14-15H2;6*2-5H,1H3,(H,8,9,10);5H,1-4,7-8H2,(H,9,10).

What are the key properties of (5-azaniumyl-1-carboxypentyl)azanium;[1-[6-(2-azaniumyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]azanium;(6-azaniumyl-1-oxo-1-phenylmethoxyhexan-2-yl)azanium;bis(2,5-dioxopyrrolidin-1-yl) decanedioate;6-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-2-(3-oxobutanoylamino)hexanoic acid;hexakis(4-methylbenzenesulfonate)?

(5-azaniumyl-1-carboxypentyl)azanium;[1-[6-(2-azaniumyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]azanium;(6-azaniumyl-1-oxo-1-phenylmethoxyhexan-2-yl)azanium;bis(2,5-dioxopyrrolidin-1-yl) decanedioate;6-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-2-(3-oxobutanoylamino)hexanoic acid;hexakis(4-methylbenzenesulfonate) has a molecular weight of 3116.80 g/mol, XLogP of 9.88, 79 rotatable bonds, 13 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for (5-azaniumyl-1-carboxypentyl)azanium;[1-[6-(2-azaniumyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]azanium;(6-azaniumyl-1-oxo-1-phenylmethoxyhexan-2-yl)azanium;bis(2,5-dioxopyrrolidin-1-yl) decanedioate;6-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-2-(3-oxobutanoylamino)hexanoic acid;hexakis(4-methylbenzenesulfonate) is sourced from PubChem (CID 159520663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).