15-azaniumyl-2-[2-[[3-(12-azaniumyldodecanoylamino)-3-carboxylatopropyl]disulfanyl]ethyl]-4-oxopentadecanoate;4-[(14-azaniumyl-3-carboxy-5-oxotetradecyl)disulfanyl]-2-(10-azaniumyldecanoylamino)butanoate;bis(2-(11-azaniumylundecanoylamino)-4-[[3-(11-azaniumylundecanoylamino)-3-carboxypropyl]disulfanyl]butanoate)

C122H237N14O24S8+3 — CID 161261675

About 15-azaniumyl-2-[2-[[3-(12-azaniumyldodecanoylamino)-3-carboxylatopropyl]disulfanyl]ethyl]-4-oxopentadecanoate;4-[(14-azaniumyl-3-carboxy-5-oxotetradecyl)disulfanyl]-2-(10-azaniumyldecanoylamino)butanoate;bis(2-(11-azaniumylundecanoylamino)-4-[[3-(11-azaniumylundecanoylamino)-3-carboxypropyl]disulfanyl]butanoate)

15-azaniumyl-2-[2-[[3-(12-azaniumyldodecanoylamino)-3-carboxylatopropyl]disulfanyl]ethyl]-4-oxopentadecanoate;4-[(14-azaniumyl-3-carboxy-5-oxotetradecyl)disulfanyl]-2-(10-azaniumyldecanoylamino)butanoate;bis(2-(11-azaniumylundecanoylamino)-4-[[3-(11-azaniumylundecanoylamino)-3-carboxypropyl]disulfanyl]butanoate) (PubChem CID 161261675) has the molecular formula C122H237N14O24S8+3 and a molecular weight of 2540.85 g/mol. Its IUPAC name is 15-azaniumyl-2-[2-[[3-(12-azaniumyldodecanoylamino)-3-carboxylatopropyl]disulfanyl]ethyl]-4-oxopentadecanoate;4-[(14-azaniumyl-3-carboxy-5-oxotetradecyl)disulfanyl]-2-(10-azaniumyldecanoylamino)butanoate;bis(2-(11-azaniumylundecanoylamino)-4-[[3-(11-azaniumylundecanoylamino)-3-carboxypropyl]disulfanyl]butanoate).

Molecular Properties

• Compound Name: 15-azaniumyl-2-[2-[[3-(12-azaniumyldodecanoylamino)-3-carboxylatopropyl]disulfanyl]ethyl]-4-oxopentadecanoate;4-[(14-azaniumyl-3-carboxy-5-oxotetradecyl)disulfanyl]-2-(10-azaniumyldecanoylamino)butanoate;bis(2-(11-azaniumylundecanoylamino)-4-[[3-(11-azaniumylundecanoylamino)-3-carboxypropyl]disulfanyl]butanoate)
• PubChem CID: 161261675
• Molecular Formula: C122H237N14O24S8+3
• Molecular Weight: 2540.85 g/mol
• Exact Mass: 2538.55
• IUPAC Name: 15-azaniumyl-2-[2-[[3-(12-azaniumyldodecanoylamino)-3-carboxylatopropyl]disulfanyl]ethyl]-4-oxopentadecanoate;4-[(14-azaniumyl-3-carboxy-5-oxotetradecyl)disulfanyl]-2-(10-azaniumyldecanoylamino)butanoate;bis(2-(11-azaniumylundecanoylamino)-4-[[3-(11-azaniumylundecanoylamino)-3-carboxypropyl]disulfanyl]butanoate)
• SMILES: [NH3+]CCCCCCCCCC(=O)CC(CCSSCCC(NC(=O)CCCCCCCCC[NH3+])C(=O)[O-])C(=O)O.[NH3+]CCCCCCCCCCC(=O)NC(CCSSCCC(NC(=O)CCCCCCCCCC[NH3+])C(=O)O)C(=O)[O-].[NH3+]CCCCCCCCCCC(=O)NC(CCSSCCC(NC(=O)CCCCCCCCCC[NH3+])C(=O)O)C(=O)[O-].[NH3+]CCCCCCCCCCCC(=O)CC(CCSSCCC(NC(=O)CCCCCCCCCCC[NH3+])C(=O)[O-])C(=O)[O-]
• InChI: InChI=1S/C33H63N3O6S2.2C30H58N4O6S2.C29H55N3O6S2/c34-23-17-13-9-5-1-3-7-11-15-19-29(37)27-28(32(39)40)21-25-43-44-26-22-30(33(41)42)36-31(38)20-16-12-8-4-2-6-10-14-18-24-35;2*31-21-15-11-7-3-1-5-9-13-17-27(35)33-25(29(37)38)19-23-41-42-24-20-26(30(39)40)34-28(36)18-14-10-6-2-4-8-12-16-22-32;30-19-13-9-5-1-3-7-11-15-25(33)23-24(28(35)36)17-21-39-40-22-18-26(29(37)38)32-27(34)16-12-8-4-2-6-10-14-20-31/h28,30H,1-27,34-35H2,(H,36,38)(H,39,40)(H,41,42);2*25-26H,1-24,31-32H2,(H,33,35)(H,34,36)(H,37,38)(H,39,40);24,26H,1-23,30-31H2,(H,32,34)(H,35,36)(H,37,38)/p+3
• InChIKey: VCQBXCMAUNOSAS-UHFFFAOYSA-Q
• XLogP: 10.68
• TPSA: 742.41 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 29
• Rotatable Bonds: 126
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2540.85
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-azaniumyl-2-[2-[[3-(12-azaniumyldodecanoylamino)-3-carboxylatopropyl]disulfanyl]ethyl]-4-oxopentadecanoate;4-[(14-azaniumyl-3-carboxy-5-oxotetradecyl)disulfanyl]-2-(10-azaniumyldecanoylamino)butanoate;bis(2-(11-azaniumylundecanoylamino)-4-[[3-(11-azaniumylundecanoylamino)-3-carboxypropyl]disulfanyl]butanoate)?

The IUPAC name of 15-azaniumyl-2-[2-[[3-(12-azaniumyldodecanoylamino)-3-carboxylatopropyl]disulfanyl]ethyl]-4-oxopentadecanoate;4-[(14-azaniumyl-3-carboxy-5-oxotetradecyl)disulfanyl]-2-(10-azaniumyldecanoylamino)butanoate;bis(2-(11-azaniumylundecanoylamino)-4-[[3-(11-azaniumylundecanoylamino)-3-carboxypropyl]disulfanyl]butanoate) (CID 161261675) is 15-azaniumyl-2-[2-[[3-(12-azaniumyldodecanoylamino)-3-carboxylatopropyl]disulfanyl]ethyl]-4-oxopentadecanoate;4-[(14-azaniumyl-3-carboxy-5-oxotetradecyl)disulfanyl]-2-(10-azaniumyldecanoylamino)butanoate;bis(2-(11-azaniumylundecanoylamino)-4-[[3-(11-azaniumylundecanoylamino)-3-carboxypropyl]disulfanyl]butanoate).

What is the SMILES notation for 15-azaniumyl-2-[2-[[3-(12-azaniumyldodecanoylamino)-3-carboxylatopropyl]disulfanyl]ethyl]-4-oxopentadecanoate;4-[(14-azaniumyl-3-carboxy-5-oxotetradecyl)disulfanyl]-2-(10-azaniumyldecanoylamino)butanoate;bis(2-(11-azaniumylundecanoylamino)-4-[[3-(11-azaniumylundecanoylamino)-3-carboxypropyl]disulfanyl]butanoate)?

The canonical SMILES for 15-azaniumyl-2-[2-[[3-(12-azaniumyldodecanoylamino)-3-carboxylatopropyl]disulfanyl]ethyl]-4-oxopentadecanoate;4-[(14-azaniumyl-3-carboxy-5-oxotetradecyl)disulfanyl]-2-(10-azaniumyldecanoylamino)butanoate;bis(2-(11-azaniumylundecanoylamino)-4-[[3-(11-azaniumylundecanoylamino)-3-carboxypropyl]disulfanyl]butanoate) is [NH3+]CCCCCCCCCC(=O)CC(CCSSCCC(NC(=O)CCCCCCCCC[NH3+])C(=O)[O-])C(=O)O.[NH3+]CCCCCCCCCCC(=O)NC(CCSSCCC(NC(=O)CCCCCCCCCC[NH3+])C(=O)O)C(=O)[O-].[NH3+]CCCCCCCCCCC(=O)NC(CCSSCCC(NC(=O)CCCCCCCCCC[NH3+])C(=O)O)C(=O)[O-].[NH3+]CCCCCCCCCCCC(=O)CC(CCSSCCC(NC(=O)CCCCCCCCCCC[NH3+])C(=O)[O-])C(=O)[O-].

What is the InChIKey of 15-azaniumyl-2-[2-[[3-(12-azaniumyldodecanoylamino)-3-carboxylatopropyl]disulfanyl]ethyl]-4-oxopentadecanoate;4-[(14-azaniumyl-3-carboxy-5-oxotetradecyl)disulfanyl]-2-(10-azaniumyldecanoylamino)butanoate;bis(2-(11-azaniumylundecanoylamino)-4-[[3-(11-azaniumylundecanoylamino)-3-carboxypropyl]disulfanyl]butanoate)?

The InChIKey is VCQBXCMAUNOSAS-UHFFFAOYSA-Q. The full InChI is InChI=1S/C33H63N3O6S2.2C30H58N4O6S2.C29H55N3O6S2/c34-23-17-13-9-5-1-3-7-11-15-19-29(37)27-28(32(39)40)21-25-43-44-26-22-30(33(41)42)36-31(38)20-16-12-8-4-2-6-10-14-18-24-35;2*31-21-15-11-7-3-1-5-9-13-17-27(35)33-25(29(37)38)19-23-41-42-24-20-26(30(39)40)34-28(36)18-14-10-6-2-4-8-12-16-22-32;30-19-13-9-5-1-3-7-11-15-25(33)23-24(28(35)36)17-21-39-40-22-18-26(29(37)38)32-27(34)16-12-8-4-2-6-10-14-20-31/h28,30H,1-27,34-35H2,(H,36,38)(H,39,40)(H,41,42);2*25-26H,1-24,31-32H2,(H,33,35)(H,34,36)(H,37,38)(H,39,40);24,26H,1-23,30-31H2,(H,32,34)(H,35,36)(H,37,38)/p+3.

What are the key properties of 15-azaniumyl-2-[2-[[3-(12-azaniumyldodecanoylamino)-3-carboxylatopropyl]disulfanyl]ethyl]-4-oxopentadecanoate;4-[(14-azaniumyl-3-carboxy-5-oxotetradecyl)disulfanyl]-2-(10-azaniumyldecanoylamino)butanoate;bis(2-(11-azaniumylundecanoylamino)-4-[[3-(11-azaniumylundecanoylamino)-3-carboxypropyl]disulfanyl]butanoate)?

15-azaniumyl-2-[2-[[3-(12-azaniumyldodecanoylamino)-3-carboxylatopropyl]disulfanyl]ethyl]-4-oxopentadecanoate;4-[(14-azaniumyl-3-carboxy-5-oxotetradecyl)disulfanyl]-2-(10-azaniumyldecanoylamino)butanoate;bis(2-(11-azaniumylundecanoylamino)-4-[[3-(11-azaniumylundecanoylamino)-3-carboxypropyl]disulfanyl]butanoate) has a molecular weight of 2540.85 g/mol, XLogP of 10.68, 126 rotatable bonds, 17 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 15-azaniumyl-2-[2-[[3-(12-azaniumyldodecanoylamino)-3-carboxylatopropyl]disulfanyl]ethyl]-4-oxopentadecanoate;4-[(14-azaniumyl-3-carboxy-5-oxotetradecyl)disulfanyl]-2-(10-azaniumyldecanoylamino)butanoate;bis(2-(11-azaniumylundecanoylamino)-4-[[3-(11-azaniumylundecanoylamino)-3-carboxypropyl]disulfanyl]butanoate) is sourced from PubChem (CID 161261675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).