2-(12-azaniumyldodecanoylamino)-4-sulfanylbutanoate;2-(9-azaniumylnonanoylamino)-4-sulfanylbutanoate;16-azaniumyl-4-oxo-2-(2-sulfanylethyl)hexadecanoate;13-azaniumyl-4-oxo-2-(2-sulfanylethyl)tridecanoate;2-(14-azaniumyltetradecanoylamino)-4-sulfanylbutanoate;2-(11-azaniumylundecanoylamino)-4-sulfanylbutanoate;(10-carboxy-8-oxo-12-sulfanyldodecyl)azanium;[17-[(1-carboxy-2-sulfanylethyl)amino]-17-oxoheptadecyl]-dimethylazanium;2-[19-(dimethylazaniumyl)nonadecanoylamino]-3-sulfanylpropanoate;2-[18-(dimethylazaniumyl)octadecanoylamino]-3-sulfanylpropanoate

C177H353N17O30S10+2 — CID 158744360

About 2-(12-azaniumyldodecanoylamino)-4-sulfanylbutanoate;2-(9-azaniumylnonanoylamino)-4-sulfanylbutanoate;16-azaniumyl-4-oxo-2-(2-sulfanylethyl)hexadecanoate;13-azaniumyl-4-oxo-2-(2-sulfanylethyl)tridecanoate;2-(14-azaniumyltetradecanoylamino)-4-sulfanylbutanoate;2-(11-azaniumylundecanoylamino)-4-sulfanylbutanoate;(10-carboxy-8-oxo-12-sulfanyldodecyl)azanium;[17-[(1-carboxy-2-sulfanylethyl)amino]-17-oxoheptadecyl]-dimethylazanium;2-[19-(dimethylazaniumyl)nonadecanoylamino]-3-sulfanylpropanoate;2-[18-(dimethylazaniumyl)octadecanoylamino]-3-sulfanylpropanoate

2-(12-azaniumyldodecanoylamino)-4-sulfanylbutanoate;2-(9-azaniumylnonanoylamino)-4-sulfanylbutanoate;16-azaniumyl-4-oxo-2-(2-sulfanylethyl)hexadecanoate;13-azaniumyl-4-oxo-2-(2-sulfanylethyl)tridecanoate;2-(14-azaniumyltetradecanoylamino)-4-sulfanylbutanoate;2-(11-azaniumylundecanoylamino)-4-sulfanylbutanoate;(10-carboxy-8-oxo-12-sulfanyldodecyl)azanium;[17-[(1-carboxy-2-sulfanylethyl)amino]-17-oxoheptadecyl]-dimethylazanium;2-[19-(dimethylazaniumyl)nonadecanoylamino]-3-sulfanylpropanoate;2-[18-(dimethylazaniumyl)octadecanoylamino]-3-sulfanylpropanoate (PubChem CID 158744360) has the molecular formula C177H353N17O30S10+2 and a molecular weight of 3520.53 g/mol. Its IUPAC name is 2-(12-azaniumyldodecanoylamino)-4-sulfanylbutanoate;2-(9-azaniumylnonanoylamino)-4-sulfanylbutanoate;16-azaniumyl-4-oxo-2-(2-sulfanylethyl)hexadecanoate;13-azaniumyl-4-oxo-2-(2-sulfanylethyl)tridecanoate;2-(14-azaniumyltetradecanoylamino)-4-sulfanylbutanoate;2-(11-azaniumylundecanoylamino)-4-sulfanylbutanoate;(10-carboxy-8-oxo-12-sulfanyldodecyl)azanium;[17-[(1-carboxy-2-sulfanylethyl)amino]-17-oxoheptadecyl]-dimethylazanium;2-[19-(dimethylazaniumyl)nonadecanoylamino]-3-sulfanylpropanoate;2-[18-(dimethylazaniumyl)octadecanoylamino]-3-sulfanylpropanoate.

Molecular Properties

• Compound Name: 2-(12-azaniumyldodecanoylamino)-4-sulfanylbutanoate;2-(9-azaniumylnonanoylamino)-4-sulfanylbutanoate;16-azaniumyl-4-oxo-2-(2-sulfanylethyl)hexadecanoate;13-azaniumyl-4-oxo-2-(2-sulfanylethyl)tridecanoate;2-(14-azaniumyltetradecanoylamino)-4-sulfanylbutanoate;2-(11-azaniumylundecanoylamino)-4-sulfanylbutanoate;(10-carboxy-8-oxo-12-sulfanyldodecyl)azanium;[17-[(1-carboxy-2-sulfanylethyl)amino]-17-oxoheptadecyl]-dimethylazanium;2-[19-(dimethylazaniumyl)nonadecanoylamino]-3-sulfanylpropanoate;2-[18-(dimethylazaniumyl)octadecanoylamino]-3-sulfanylpropanoate
• PubChem CID: 158744360
• Molecular Formula: C177H353N17O30S10+2
• Molecular Weight: 3520.53 g/mol
• Exact Mass: 3517.38
• IUPAC Name: 2-(12-azaniumyldodecanoylamino)-4-sulfanylbutanoate;2-(9-azaniumylnonanoylamino)-4-sulfanylbutanoate;16-azaniumyl-4-oxo-2-(2-sulfanylethyl)hexadecanoate;13-azaniumyl-4-oxo-2-(2-sulfanylethyl)tridecanoate;2-(14-azaniumyltetradecanoylamino)-4-sulfanylbutanoate;2-(11-azaniumylundecanoylamino)-4-sulfanylbutanoate;(10-carboxy-8-oxo-12-sulfanyldodecyl)azanium;[17-[(1-carboxy-2-sulfanylethyl)amino]-17-oxoheptadecyl]-dimethylazanium;2-[19-(dimethylazaniumyl)nonadecanoylamino]-3-sulfanylpropanoate;2-[18-(dimethylazaniumyl)octadecanoylamino]-3-sulfanylpropanoate
• SMILES: C[NH+](C)CCCCCCCCCCCCCCCCC(=O)NC(CS)C(=O)O.C[NH+](C)CCCCCCCCCCCCCCCCCC(=O)NC(CS)C(=O)[O-].C[NH+](C)CCCCCCCCCCCCCCCCCCC(=O)NC(CS)C(=O)[O-].[NH3+]CCCCCCCC(=O)CC(CCS)C(=O)O.[NH3+]CCCCCCCCC(=O)NC(CCS)C(=O)[O-].[NH3+]CCCCCCCCCC(=O)CC(CCS)C(=O)[O-].[NH3+]CCCCCCCCCCC(=O)NC(CCS)C(=O)[O-].[NH3+]CCCCCCCCCCCC(=O)NC(CCS)C(=O)[O-].[NH3+]CCCCCCCCCCCCC(=O)CC(CCS)C(=O)[O-].[NH3+]CCCCCCCCCCCCCC(=O)NC(CCS)C(=O)[O-]
• InChI: InChI=1S/C24H48N2O3S.C23H46N2O3S.C22H44N2O3S.C18H36N2O3S.C18H35NO3S.C16H32N2O3S.C15H30N2O3S.C15H29NO3S.C13H26N2O3S.C13H25NO3S/c1-26(2)20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-23(27)25-22(21-30)24(28)29;1-25(2)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-22(26)24-21(20-29)23(27)28;1-24(2)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-21(25)23-20(19-28)22(26)27;19-14-11-9-7-5-3-1-2-4-6-8-10-12-17(21)20-16(13-15-24)18(22)23;19-13-10-8-6-4-2-1-3-5-7-9-11-17(20)15-16(12-14-23)18(21)22;17-12-9-7-5-3-1-2-4-6-8-10-15(19)18-14(11-13-22)16(20)21;16-11-8-6-4-2-1-3-5-7-9-14(18)17-13(10-12-21)15(19)20;16-10-7-5-3-1-2-4-6-8-14(17)12-13(9-11-20)15(18)19;14-9-6-4-2-1-3-5-7-12(16)15-11(8-10-19)13(17)18;14-8-5-3-1-2-4-6-12(15)10-11(7-9-18)13(16)17/h22,30H,3-21H2,1-2H3,(H,25,27)(H,28,29);21,29H,3-20H2,1-2H3,(H,24,26)(H,27,28);20,28H,3-19H2,1-2H3,(H,23,25)(H,26,27);16,24H,1-15,19H2,(H,20,21)(H,22,23);16,23H,1-15,19H2,(H,21,22);14,22H,1-13,17H2,(H,18,19)(H,20,21);13,21H,1-12,16H2,(H,17,18)(H,19,20);13,20H,1-12,16H2,(H,18,19);11,19H,1-10,14H2,(H,15,16)(H,17,18);11,18H,1-10,14H2,(H,16,17)/p+2
• InChIKey: IMRSURHUCAHGSN-UHFFFAOYSA-P
• XLogP: 15.61
• TPSA: 857.35 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 38
• Rotatable Bonds: 164
• Heavy Atoms: 234
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3520.53
LogP ≤ 5	15.61
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(12-azaniumyldodecanoylamino)-4-sulfanylbutanoate;2-(9-azaniumylnonanoylamino)-4-sulfanylbutanoate;16-azaniumyl-4-oxo-2-(2-sulfanylethyl)hexadecanoate;13-azaniumyl-4-oxo-2-(2-sulfanylethyl)tridecanoate;2-(14-azaniumyltetradecanoylamino)-4-sulfanylbutanoate;2-(11-azaniumylundecanoylamino)-4-sulfanylbutanoate;(10-carboxy-8-oxo-12-sulfanyldodecyl)azanium;[17-[(1-carboxy-2-sulfanylethyl)amino]-17-oxoheptadecyl]-dimethylazanium;2-[19-(dimethylazaniumyl)nonadecanoylamino]-3-sulfanylpropanoate;2-[18-(dimethylazaniumyl)octadecanoylamino]-3-sulfanylpropanoate?

The IUPAC name of 2-(12-azaniumyldodecanoylamino)-4-sulfanylbutanoate;2-(9-azaniumylnonanoylamino)-4-sulfanylbutanoate;16-azaniumyl-4-oxo-2-(2-sulfanylethyl)hexadecanoate;13-azaniumyl-4-oxo-2-(2-sulfanylethyl)tridecanoate;2-(14-azaniumyltetradecanoylamino)-4-sulfanylbutanoate;2-(11-azaniumylundecanoylamino)-4-sulfanylbutanoate;(10-carboxy-8-oxo-12-sulfanyldodecyl)azanium;[17-[(1-carboxy-2-sulfanylethyl)amino]-17-oxoheptadecyl]-dimethylazanium;2-[19-(dimethylazaniumyl)nonadecanoylamino]-3-sulfanylpropanoate;2-[18-(dimethylazaniumyl)octadecanoylamino]-3-sulfanylpropanoate (CID 158744360) is 2-(12-azaniumyldodecanoylamino)-4-sulfanylbutanoate;2-(9-azaniumylnonanoylamino)-4-sulfanylbutanoate;16-azaniumyl-4-oxo-2-(2-sulfanylethyl)hexadecanoate;13-azaniumyl-4-oxo-2-(2-sulfanylethyl)tridecanoate;2-(14-azaniumyltetradecanoylamino)-4-sulfanylbutanoate;2-(11-azaniumylundecanoylamino)-4-sulfanylbutanoate;(10-carboxy-8-oxo-12-sulfanyldodecyl)azanium;[17-[(1-carboxy-2-sulfanylethyl)amino]-17-oxoheptadecyl]-dimethylazanium;2-[19-(dimethylazaniumyl)nonadecanoylamino]-3-sulfanylpropanoate;2-[18-(dimethylazaniumyl)octadecanoylamino]-3-sulfanylpropanoate.

What is the SMILES notation for 2-(12-azaniumyldodecanoylamino)-4-sulfanylbutanoate;2-(9-azaniumylnonanoylamino)-4-sulfanylbutanoate;16-azaniumyl-4-oxo-2-(2-sulfanylethyl)hexadecanoate;13-azaniumyl-4-oxo-2-(2-sulfanylethyl)tridecanoate;2-(14-azaniumyltetradecanoylamino)-4-sulfanylbutanoate;2-(11-azaniumylundecanoylamino)-4-sulfanylbutanoate;(10-carboxy-8-oxo-12-sulfanyldodecyl)azanium;[17-[(1-carboxy-2-sulfanylethyl)amino]-17-oxoheptadecyl]-dimethylazanium;2-[19-(dimethylazaniumyl)nonadecanoylamino]-3-sulfanylpropanoate;2-[18-(dimethylazaniumyl)octadecanoylamino]-3-sulfanylpropanoate?

The canonical SMILES for 2-(12-azaniumyldodecanoylamino)-4-sulfanylbutanoate;2-(9-azaniumylnonanoylamino)-4-sulfanylbutanoate;16-azaniumyl-4-oxo-2-(2-sulfanylethyl)hexadecanoate;13-azaniumyl-4-oxo-2-(2-sulfanylethyl)tridecanoate;2-(14-azaniumyltetradecanoylamino)-4-sulfanylbutanoate;2-(11-azaniumylundecanoylamino)-4-sulfanylbutanoate;(10-carboxy-8-oxo-12-sulfanyldodecyl)azanium;[17-[(1-carboxy-2-sulfanylethyl)amino]-17-oxoheptadecyl]-dimethylazanium;2-[19-(dimethylazaniumyl)nonadecanoylamino]-3-sulfanylpropanoate;2-[18-(dimethylazaniumyl)octadecanoylamino]-3-sulfanylpropanoate is C[NH+](C)CCCCCCCCCCCCCCCCC(=O)NC(CS)C(=O)O.C[NH+](C)CCCCCCCCCCCCCCCCCC(=O)NC(CS)C(=O)[O-].C[NH+](C)CCCCCCCCCCCCCCCCCCC(=O)NC(CS)C(=O)[O-].[NH3+]CCCCCCCC(=O)CC(CCS)C(=O)O.[NH3+]CCCCCCCCC(=O)NC(CCS)C(=O)[O-].[NH3+]CCCCCCCCCC(=O)CC(CCS)C(=O)[O-].[NH3+]CCCCCCCCCCC(=O)NC(CCS)C(=O)[O-].[NH3+]CCCCCCCCCCCC(=O)NC(CCS)C(=O)[O-].[NH3+]CCCCCCCCCCCCC(=O)CC(CCS)C(=O)[O-].[NH3+]CCCCCCCCCCCCCC(=O)NC(CCS)C(=O)[O-].

What is the InChIKey of 2-(12-azaniumyldodecanoylamino)-4-sulfanylbutanoate;2-(9-azaniumylnonanoylamino)-4-sulfanylbutanoate;16-azaniumyl-4-oxo-2-(2-sulfanylethyl)hexadecanoate;13-azaniumyl-4-oxo-2-(2-sulfanylethyl)tridecanoate;2-(14-azaniumyltetradecanoylamino)-4-sulfanylbutanoate;2-(11-azaniumylundecanoylamino)-4-sulfanylbutanoate;(10-carboxy-8-oxo-12-sulfanyldodecyl)azanium;[17-[(1-carboxy-2-sulfanylethyl)amino]-17-oxoheptadecyl]-dimethylazanium;2-[19-(dimethylazaniumyl)nonadecanoylamino]-3-sulfanylpropanoate;2-[18-(dimethylazaniumyl)octadecanoylamino]-3-sulfanylpropanoate?

The InChIKey is IMRSURHUCAHGSN-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H48N2O3S.C23H46N2O3S.C22H44N2O3S.C18H36N2O3S.C18H35NO3S.C16H32N2O3S.C15H30N2O3S.C15H29NO3S.C13H26N2O3S.C13H25NO3S/c1-26(2)20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-23(27)25-22(21-30)24(28)29;1-25(2)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-22(26)24-21(20-29)23(27)28;1-24(2)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-21(25)23-20(19-28)22(26)27;19-14-11-9-7-5-3-1-2-4-6-8-10-12-17(21)20-16(13-15-24)18(22)23;19-13-10-8-6-4-2-1-3-5-7-9-11-17(20)15-16(12-14-23)18(21)22;17-12-9-7-5-3-1-2-4-6-8-10-15(19)18-14(11-13-22)16(20)21;16-11-8-6-4-2-1-3-5-7-9-14(18)17-13(10-12-21)15(19)20;16-10-7-5-3-1-2-4-6-8-14(17)12-13(9-11-20)15(18)19;14-9-6-4-2-1-3-5-7-12(16)15-11(8-10-19)13(17)18;14-8-5-3-1-2-4-6-12(15)10-11(7-9-18)13(16)17/h22,30H,3-21H2,1-2H3,(H,25,27)(H,28,29);21,29H,3-20H2,1-2H3,(H,24,26)(H,27,28);20,28H,3-19H2,1-2H3,(H,23,25)(H,26,27);16,24H,1-15,19H2,(H,20,21)(H,22,23);16,23H,1-15,19H2,(H,21,22);14,22H,1-13,17H2,(H,18,19)(H,20,21);13,21H,1-12,16H2,(H,17,18)(H,19,20);13,20H,1-12,16H2,(H,18,19);11,19H,1-10,14H2,(H,15,16)(H,17,18);11,18H,1-10,14H2,(H,16,17)/p+2.

What are the key properties of 2-(12-azaniumyldodecanoylamino)-4-sulfanylbutanoate;2-(9-azaniumylnonanoylamino)-4-sulfanylbutanoate;16-azaniumyl-4-oxo-2-(2-sulfanylethyl)hexadecanoate;13-azaniumyl-4-oxo-2-(2-sulfanylethyl)tridecanoate;2-(14-azaniumyltetradecanoylamino)-4-sulfanylbutanoate;2-(11-azaniumylundecanoylamino)-4-sulfanylbutanoate;(10-carboxy-8-oxo-12-sulfanyldodecyl)azanium;[17-[(1-carboxy-2-sulfanylethyl)amino]-17-oxoheptadecyl]-dimethylazanium;2-[19-(dimethylazaniumyl)nonadecanoylamino]-3-sulfanylpropanoate;2-[18-(dimethylazaniumyl)octadecanoylamino]-3-sulfanylpropanoate?

2-(12-azaniumyldodecanoylamino)-4-sulfanylbutanoate;2-(9-azaniumylnonanoylamino)-4-sulfanylbutanoate;16-azaniumyl-4-oxo-2-(2-sulfanylethyl)hexadecanoate;13-azaniumyl-4-oxo-2-(2-sulfanylethyl)tridecanoate;2-(14-azaniumyltetradecanoylamino)-4-sulfanylbutanoate;2-(11-azaniumylundecanoylamino)-4-sulfanylbutanoate;(10-carboxy-8-oxo-12-sulfanyldodecyl)azanium;[17-[(1-carboxy-2-sulfanylethyl)amino]-17-oxoheptadecyl]-dimethylazanium;2-[19-(dimethylazaniumyl)nonadecanoylamino]-3-sulfanylpropanoate;2-[18-(dimethylazaniumyl)octadecanoylamino]-3-sulfanylpropanoate has a molecular weight of 3520.53 g/mol, XLogP of 15.61, 164 rotatable bonds, 29 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(12-azaniumyldodecanoylamino)-4-sulfanylbutanoate;2-(9-azaniumylnonanoylamino)-4-sulfanylbutanoate;16-azaniumyl-4-oxo-2-(2-sulfanylethyl)hexadecanoate;13-azaniumyl-4-oxo-2-(2-sulfanylethyl)tridecanoate;2-(14-azaniumyltetradecanoylamino)-4-sulfanylbutanoate;2-(11-azaniumylundecanoylamino)-4-sulfanylbutanoate;(10-carboxy-8-oxo-12-sulfanyldodecyl)azanium;[17-[(1-carboxy-2-sulfanylethyl)amino]-17-oxoheptadecyl]-dimethylazanium;2-[19-(dimethylazaniumyl)nonadecanoylamino]-3-sulfanylpropanoate;2-[18-(dimethylazaniumyl)octadecanoylamino]-3-sulfanylpropanoate is sourced from PubChem (CID 158744360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).