5-[5-[[2-[2-[2-[2-[2-(4,4-diphosphonobutanoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]pentylsulfamoyl]-2-(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)benzenesulfonate

C52H68N6O18P2S2 — CID 59449895

About 5-[5-[[2-[2-[2-[2-[2-(4,4-diphosphonobutanoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]pentylsulfamoyl]-2-(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)benzenesulfonate

5-[5-[[2-[2-[2-[2-[2-(4,4-diphosphonobutanoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]pentylsulfamoyl]-2-(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)benzenesulfonate (PubChem CID 59449895) has the molecular formula C52H68N6O18P2S2 and a molecular weight of 1191.22 g/mol. Its IUPAC name is 5-[5-[[2-[2-[2-[2-[2-(4,4-diphosphonobutanoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]pentylsulfamoyl]-2-(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)benzenesulfonate.

Molecular Properties

• Compound Name: 5-[5-[[2-[2-[2-[2-[2-(4,4-diphosphonobutanoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]pentylsulfamoyl]-2-(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)benzenesulfonate
• PubChem CID: 59449895
• Molecular Formula: C52H68N6O18P2S2
• Molecular Weight: 1191.22 g/mol
• Exact Mass: 1190.35
• IUPAC Name: 5-[5-[[2-[2-[2-[2-[2-(4,4-diphosphonobutanoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]pentylsulfamoyl]-2-(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)benzenesulfonate
• SMILES: O=C(CCC(P(=O)(O)O)P(=O)(O)O)NCCOCCOCCOCCNc1c(NCCCCCNS(=O)(=O)c2ccc(C3=c4cc5c6c(c4Oc4c3cc3c7c4CCCN7CCC3)CCC[N+]=6CCC5)c(S(=O)(=O)[O-])c2)c(=O)c1=O
• InChI: InChI=1S/C52H68N6O18P2S2/c59-42(14-15-43(77(62,63)64)78(65,66)67)53-18-24-73-26-28-75-29-27-74-25-19-55-46-45(49(60)50(46)61)54-16-2-1-3-17-56-79(68,69)35-12-13-36(41(32-35)80(70,71)72)44-39-30-33-8-4-20-57-22-6-10-37(47(33)57)51(39)76-52-38-11-7-23-58-21-5-9-34(48(38)58)31-40(44)52/h12-13,30-32,43,56H,1-11,14-29H2,(H7-,53,54,55,59,60,61,62,63,64,65,66,67,70,71,72)
• InChIKey: VDPJQXXBGSCLGS-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 348.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.22
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[2-[2-[2-[2-[2-(4,4-diphosphonobutanoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]pentylsulfamoyl]-2-(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)benzenesulfonate?

The IUPAC name of 5-[5-[[2-[2-[2-[2-[2-(4,4-diphosphonobutanoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]pentylsulfamoyl]-2-(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)benzenesulfonate (CID 59449895) is 5-[5-[[2-[2-[2-[2-[2-(4,4-diphosphonobutanoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]pentylsulfamoyl]-2-(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)benzenesulfonate.

What is the SMILES notation for 5-[5-[[2-[2-[2-[2-[2-(4,4-diphosphonobutanoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]pentylsulfamoyl]-2-(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)benzenesulfonate?

The canonical SMILES for 5-[5-[[2-[2-[2-[2-[2-(4,4-diphosphonobutanoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]pentylsulfamoyl]-2-(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)benzenesulfonate is O=C(CCC(P(=O)(O)O)P(=O)(O)O)NCCOCCOCCOCCNc1c(NCCCCCNS(=O)(=O)c2ccc(C3=c4cc5c6c(c4Oc4c3cc3c7c4CCCN7CCC3)CCC[N+]=6CCC5)c(S(=O)(=O)[O-])c2)c(=O)c1=O.

What is the InChIKey of 5-[5-[[2-[2-[2-[2-[2-(4,4-diphosphonobutanoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]pentylsulfamoyl]-2-(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)benzenesulfonate?

The InChIKey is VDPJQXXBGSCLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H68N6O18P2S2/c59-42(14-15-43(77(62,63)64)78(65,66)67)53-18-24-73-26-28-75-29-27-74-25-19-55-46-45(49(60)50(46)61)54-16-2-1-3-17-56-79(68,69)35-12-13-36(41(32-35)80(70,71)72)44-39-30-33-8-4-20-57-22-6-10-37(47(33)57)51(39)76-52-38-11-7-23-58-21-5-9-34(48(38)58)31-40(44)52/h12-13,30-32,43,56H,1-11,14-29H2,(H7-,53,54,55,59,60,61,62,63,64,65,66,67,70,71,72).

What are the key properties of 5-[5-[[2-[2-[2-[2-[2-(4,4-diphosphonobutanoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]pentylsulfamoyl]-2-(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)benzenesulfonate?

5-[5-[[2-[2-[2-[2-[2-(4,4-diphosphonobutanoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]pentylsulfamoyl]-2-(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)benzenesulfonate has a molecular weight of 1191.22 g/mol, XLogP of 1.22, 29 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[2-[2-[2-[2-[2-(4,4-diphosphonobutanoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]pentylsulfamoyl]-2-(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)benzenesulfonate is sourced from PubChem (CID 59449895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).