2-bromo-N-[3-[2-[2-[3-[[3-[3-[2-[2-[3-[(2-bromoacetyl)amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]sulfonylamino]propoxy]ethoxy]ethoxy]propyl]acetamide

C55H77Br2N6O13S2+ — CID 10464098

About 2-bromo-N-[3-[2-[2-[3-[[3-[3-[2-[2-[3-[(2-bromoacetyl)amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]sulfonylamino]propoxy]ethoxy]ethoxy]propyl]acetamide

2-bromo-N-[3-[2-[2-[3-[[3-[3-[2-[2-[3-[(2-bromoacetyl)amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]sulfonylamino]propoxy]ethoxy]ethoxy]propyl]acetamide (PubChem CID 10464098) has the molecular formula C55H77Br2N6O13S2+ and a molecular weight of 1254.19 g/mol. Its IUPAC name is 2-bromo-N-[3-[2-[2-[3-[[3-[3-[2-[2-[3-[(2-bromoacetyl)amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]sulfonylamino]propoxy]ethoxy]ethoxy]propyl]acetamide.

Molecular Properties

• Compound Name: 2-bromo-N-[3-[2-[2-[3-[[3-[3-[2-[2-[3-[(2-bromoacetyl)amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]sulfonylamino]propoxy]ethoxy]ethoxy]propyl]acetamide
• PubChem CID: 10464098
• Molecular Formula: C55H77Br2N6O13S2+
• Molecular Weight: 1254.19 g/mol
• Exact Mass: 1251.34
• IUPAC Name: 2-bromo-N-[3-[2-[2-[3-[[3-[3-[2-[2-[3-[(2-bromoacetyl)amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]sulfonylamino]propoxy]ethoxy]ethoxy]propyl]acetamide
• SMILES: O=C(CBr)NCCCOCCOCCOCCCNS(=O)(=O)c1ccc(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)c(S(=O)(=O)NCCCOCCOCCOCCCNC(=O)CBr)c1
• InChI: InChI=1S/C55H76Br2N6O13S2/c56-38-49(64)58-15-5-23-70-27-31-74-33-29-72-25-7-17-60-77(66,67)42-13-14-43(48(37-42)78(68,69)61-18-8-26-73-30-34-75-32-28-71-24-6-16-59-50(65)39-57)51-46-35-40-9-1-19-62-21-3-11-44(52(40)62)54(46)76-55-45-12-4-22-63-20-2-10-41(53(45)63)36-47(51)55/h13-14,35-37,60-61H,1-12,15-34,38-39H2,(H-,58,59,64,65)/p+1
• InChIKey: NIDZAGYEKMTBEM-UHFFFAOYSA-O
• XLogP: 3.36
• TPSA: 221.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 35
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1254.19
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-[2-[2-[3-[[3-[3-[2-[2-[3-[(2-bromoacetyl)amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]sulfonylamino]propoxy]ethoxy]ethoxy]propyl]acetamide?

The IUPAC name of 2-bromo-N-[3-[2-[2-[3-[[3-[3-[2-[2-[3-[(2-bromoacetyl)amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]sulfonylamino]propoxy]ethoxy]ethoxy]propyl]acetamide (CID 10464098) is 2-bromo-N-[3-[2-[2-[3-[[3-[3-[2-[2-[3-[(2-bromoacetyl)amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]sulfonylamino]propoxy]ethoxy]ethoxy]propyl]acetamide.

What is the SMILES notation for 2-bromo-N-[3-[2-[2-[3-[[3-[3-[2-[2-[3-[(2-bromoacetyl)amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]sulfonylamino]propoxy]ethoxy]ethoxy]propyl]acetamide?

The canonical SMILES for 2-bromo-N-[3-[2-[2-[3-[[3-[3-[2-[2-[3-[(2-bromoacetyl)amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]sulfonylamino]propoxy]ethoxy]ethoxy]propyl]acetamide is O=C(CBr)NCCCOCCOCCOCCCNS(=O)(=O)c1ccc(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)c(S(=O)(=O)NCCCOCCOCCOCCCNC(=O)CBr)c1.

What is the InChIKey of 2-bromo-N-[3-[2-[2-[3-[[3-[3-[2-[2-[3-[(2-bromoacetyl)amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]sulfonylamino]propoxy]ethoxy]ethoxy]propyl]acetamide?

The InChIKey is NIDZAGYEKMTBEM-UHFFFAOYSA-O. The full InChI is InChI=1S/C55H76Br2N6O13S2/c56-38-49(64)58-15-5-23-70-27-31-74-33-29-72-25-7-17-60-77(66,67)42-13-14-43(48(37-42)78(68,69)61-18-8-26-73-30-34-75-32-28-71-24-6-16-59-50(65)39-57)51-46-35-40-9-1-19-62-21-3-11-44(52(40)62)54(46)76-55-45-12-4-22-63-20-2-10-41(53(45)63)36-47(51)55/h13-14,35-37,60-61H,1-12,15-34,38-39H2,(H-,58,59,64,65)/p+1.

What are the key properties of 2-bromo-N-[3-[2-[2-[3-[[3-[3-[2-[2-[3-[(2-bromoacetyl)amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]sulfonylamino]propoxy]ethoxy]ethoxy]propyl]acetamide?

2-bromo-N-[3-[2-[2-[3-[[3-[3-[2-[2-[3-[(2-bromoacetyl)amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]sulfonylamino]propoxy]ethoxy]ethoxy]propyl]acetamide has a molecular weight of 1254.19 g/mol, XLogP of 3.36, 35 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[3-[2-[2-[3-[[3-[3-[2-[2-[3-[(2-bromoacetyl)amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]sulfonylamino]propoxy]ethoxy]ethoxy]propyl]acetamide is sourced from PubChem (CID 10464098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).