3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[1-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]cyclopentyl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-(2,3-dioctadecoxypropyl)-dimethylazanium

C98H174Cl2N5O21+ — CID 89455594

About 3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[1-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]cyclopentyl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-(2,3-dioctadecoxypropyl)-dimethylazanium

3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[1-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]cyclopentyl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-(2,3-dioctadecoxypropyl)-dimethylazanium (PubChem CID 89455594) has the molecular formula C98H174Cl2N5O21+ and a molecular weight of 1829.39 g/mol. Its IUPAC name is 3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[1-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]cyclopentyl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-(2,3-dioctadecoxypropyl)-dimethylazanium.

Molecular Properties

• Compound Name: 3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[1-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]cyclopentyl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-(2,3-dioctadecoxypropyl)-dimethylazanium
• PubChem CID: 89455594
• Molecular Formula: C98H174Cl2N5O21+
• Molecular Weight: 1829.39 g/mol
• Exact Mass: 1827.21
• IUPAC Name: 3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[1-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]cyclopentyl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-(2,3-dioctadecoxypropyl)-dimethylazanium
• SMILES: CCCCCCCCCCCCCCCCCCOCC(C[N+](C)(C)CCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1)OCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C98H173Cl2N5O21/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-55-125-85-88(126-56-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)84-105(3,4)54-40-52-101-92(106)47-57-112-59-61-114-63-65-116-67-69-118-71-73-120-75-77-122-79-81-124-82-80-123-78-76-121-74-72-119-70-68-117-66-64-115-62-60-113-58-48-93(107)102-53-51-98(49-35-36-50-98)97(111)104-91(96(109)110)83-86-43-45-87(46-44-86)103-95(108)94-89(99)41-39-42-90(94)100/h39,41-46,88,91H,5-38,40,47-85H2,1-4H3,(H4-,101,102,103,104,106,107,108,109,110,111)/p+1/t88?,91-/m0/s1
• InChIKey: PLFMOJBCTOMSMF-AAZGLLBKSA-O
• XLogP: 17.93
• TPSA: 292.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 95
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1829.39
LogP ≤ 5	17.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[1-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]cyclopentyl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-(2,3-dioctadecoxypropyl)-dimethylazanium?

The IUPAC name of 3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[1-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]cyclopentyl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-(2,3-dioctadecoxypropyl)-dimethylazanium (CID 89455594) is 3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[1-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]cyclopentyl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-(2,3-dioctadecoxypropyl)-dimethylazanium.

What is the SMILES notation for 3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[1-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]cyclopentyl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-(2,3-dioctadecoxypropyl)-dimethylazanium?

The canonical SMILES for 3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[1-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]cyclopentyl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-(2,3-dioctadecoxypropyl)-dimethylazanium is CCCCCCCCCCCCCCCCCCOCC(C[N+](C)(C)CCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1)OCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[1-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]cyclopentyl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-(2,3-dioctadecoxypropyl)-dimethylazanium?

The InChIKey is PLFMOJBCTOMSMF-AAZGLLBKSA-O. The full InChI is InChI=1S/C98H173Cl2N5O21/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-55-125-85-88(126-56-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)84-105(3,4)54-40-52-101-92(106)47-57-112-59-61-114-63-65-116-67-69-118-71-73-120-75-77-122-79-81-124-82-80-123-78-76-121-74-72-119-70-68-117-66-64-115-62-60-113-58-48-93(107)102-53-51-98(49-35-36-50-98)97(111)104-91(96(109)110)83-86-43-45-87(46-44-86)103-95(108)94-89(99)41-39-42-90(94)100/h39,41-46,88,91H,5-38,40,47-85H2,1-4H3,(H4-,101,102,103,104,106,107,108,109,110,111)/p+1/t88?,91-/m0/s1.

What are the key properties of 3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[1-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]cyclopentyl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-(2,3-dioctadecoxypropyl)-dimethylazanium?

3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[1-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]cyclopentyl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-(2,3-dioctadecoxypropyl)-dimethylazanium has a molecular weight of 1829.39 g/mol, XLogP of 17.93, 95 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[1-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]cyclopentyl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-(2,3-dioctadecoxypropyl)-dimethylazanium is sourced from PubChem (CID 89455594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).