2-[8-[[4-[2-azidoethyl(propyl)amino]phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate;2-[8-[[4-[bis[2-[4-[(1-butylpiperidin-1-ium-1-yl)methyl]triazol-1-yl]ethyl]amino]phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate;2-[8-[[4-(dimethylamino)phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate

C140H147N23O21S6+2 — CID 159530123

About 2-[8-[[4-[2-azidoethyl(propyl)amino]phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate;2-[8-[[4-[bis[2-[4-[(1-butylpiperidin-1-ium-1-yl)methyl]triazol-1-yl]ethyl]amino]phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate;2-[8-[[4-(dimethylamino)phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate

2-[8-[[4-[2-azidoethyl(propyl)amino]phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate;2-[8-[[4-[bis[2-[4-[(1-butylpiperidin-1-ium-1-yl)methyl]triazol-1-yl]ethyl]amino]phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate;2-[8-[[4-(dimethylamino)phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate (PubChem CID 159530123) has the molecular formula C140H147N23O21S6+2 and a molecular weight of 2680.26 g/mol. Its IUPAC name is 2-[8-[[4-[2-azidoethyl(propyl)amino]phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate;2-[8-[[4-[bis[2-[4-[(1-butylpiperidin-1-ium-1-yl)methyl]triazol-1-yl]ethyl]amino]phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate;2-[8-[[4-(dimethylamino)phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate.

Molecular Properties

• Compound Name: 2-[8-[[4-[2-azidoethyl(propyl)amino]phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate;2-[8-[[4-[bis[2-[4-[(1-butylpiperidin-1-ium-1-yl)methyl]triazol-1-yl]ethyl]amino]phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate;2-[8-[[4-(dimethylamino)phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate
• PubChem CID: 159530123
• Molecular Formula: C140H147N23O21S6+2
• Molecular Weight: 2680.26 g/mol
• Exact Mass: 2677.95
• IUPAC Name: 2-[8-[[4-[2-azidoethyl(propyl)amino]phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate;2-[8-[[4-[bis[2-[4-[(1-butylpiperidin-1-ium-1-yl)methyl]triazol-1-yl]ethyl]amino]phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate;2-[8-[[4-(dimethylamino)phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate
• SMILES: CCCC[N+]1(Cc2cn(CCN(CCn3cc(C[N+]4(CCCC)CCCCC4)nn3)c3ccc(/N=N/c4ccc5c6c(ccc5c4)C(c4ccc(S(=O)(=O)O)cc4S(=O)(=O)[O-])=c4cc5c7c(c4O6)CCC[N+]=7CCC5)cc3)nn2)CCCCC1.CCCN(CCN=[N+]=[N-])c1ccc(/N=N/c2ccc3c4c(ccc3c2)C(c2ccc(S(=O)(=O)O)cc2S(=O)(=O)[O-])=c2cc3c5c(c2O4)CCC[N+]=5CCC3)cc1.CN(C)c1ccc(/N=N/c2ccc3c4c(ccc3c2)C(c2ccc(S(=O)(=O)O)cc2S(=O)(=O)[O-])=c2cc3c5c(c2O4)CCC[N+]=5CCC3)cc1
• InChI: InChI=1S/C63H77N12O7S2.C40H37N7O7S2.C37H32N4O7S2/c1-3-5-33-74(35-9-7-10-36-74)44-50-42-72(68-66-50)31-29-70(30-32-73-43-51(67-69-73)45-75(34-6-4-2)37-11-8-12-38-75)52-21-18-48(19-22-52)64-65-49-20-25-54-46(39-49)17-24-56-60(55-26-23-53(83(76,77)78)41-59(55)84(79,80)81)58-40-47-15-13-27-71-28-14-16-57(61(47)71)63(58)82-62(54)56;1-2-18-46(21-17-42-45-41)29-11-8-27(9-12-29)43-44-28-10-15-31-25(22-28)7-14-33-37(32-16-13-30(55(48,49)50)24-36(32)56(51,52)53)35-23-26-5-3-19-47-20-4-6-34(38(26)47)40(35)54-39(31)33;1-40(2)26-11-8-24(9-12-26)38-39-25-10-15-28-22(19-25)7-14-30-34(29-16-13-27(49(42,43)44)21-33(29)50(45,46)47)32-20-23-5-3-17-41-18-4-6-31(35(23)41)37(32)48-36(28)30/h17-26,39-43H,3-16,27-38,44-45H2,1-2H3;7-16,22-24H,2-6,17-21H2,1H3,(H-,48,49,50,51,52,53);7-16,19-21H,3-6,17-18H2,1-2H3,(H-,42,43,44,45,46,47)/q+1;;/p+1
• InChIKey: MCWTXLZZZUPLNW-UHFFFAOYSA-O
• XLogP: 21.01
• TPSA: 565.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 34
• Rotatable Bonds: 39
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2680.26
LogP ≤ 5	21.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[8-[[4-[2-azidoethyl(propyl)amino]phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate;2-[8-[[4-[bis[2-[4-[(1-butylpiperidin-1-ium-1-yl)methyl]triazol-1-yl]ethyl]amino]phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate;2-[8-[[4-(dimethylamino)phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate?

The IUPAC name of 2-[8-[[4-[2-azidoethyl(propyl)amino]phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate;2-[8-[[4-[bis[2-[4-[(1-butylpiperidin-1-ium-1-yl)methyl]triazol-1-yl]ethyl]amino]phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate;2-[8-[[4-(dimethylamino)phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate (CID 159530123) is 2-[8-[[4-[2-azidoethyl(propyl)amino]phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate;2-[8-[[4-[bis[2-[4-[(1-butylpiperidin-1-ium-1-yl)methyl]triazol-1-yl]ethyl]amino]phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate;2-[8-[[4-(dimethylamino)phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate.

What is the SMILES notation for 2-[8-[[4-[2-azidoethyl(propyl)amino]phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate;2-[8-[[4-[bis[2-[4-[(1-butylpiperidin-1-ium-1-yl)methyl]triazol-1-yl]ethyl]amino]phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate;2-[8-[[4-(dimethylamino)phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate?

The canonical SMILES for 2-[8-[[4-[2-azidoethyl(propyl)amino]phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate;2-[8-[[4-[bis[2-[4-[(1-butylpiperidin-1-ium-1-yl)methyl]triazol-1-yl]ethyl]amino]phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate;2-[8-[[4-(dimethylamino)phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate is CCCC[N+]1(Cc2cn(CCN(CCn3cc(C[N+]4(CCCC)CCCCC4)nn3)c3ccc(/N=N/c4ccc5c6c(ccc5c4)C(c4ccc(S(=O)(=O)O)cc4S(=O)(=O)[O-])=c4cc5c7c(c4O6)CCC[N+]=7CCC5)cc3)nn2)CCCCC1.CCCN(CCN=[N+]=[N-])c1ccc(/N=N/c2ccc3c4c(ccc3c2)C(c2ccc(S(=O)(=O)O)cc2S(=O)(=O)[O-])=c2cc3c5c(c2O4)CCC[N+]=5CCC3)cc1.CN(C)c1ccc(/N=N/c2ccc3c4c(ccc3c2)C(c2ccc(S(=O)(=O)O)cc2S(=O)(=O)[O-])=c2cc3c5c(c2O4)CCC[N+]=5CCC3)cc1.

What is the InChIKey of 2-[8-[[4-[2-azidoethyl(propyl)amino]phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate;2-[8-[[4-[bis[2-[4-[(1-butylpiperidin-1-ium-1-yl)methyl]triazol-1-yl]ethyl]amino]phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate;2-[8-[[4-(dimethylamino)phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate?

The InChIKey is MCWTXLZZZUPLNW-UHFFFAOYSA-O. The full InChI is InChI=1S/C63H77N12O7S2.C40H37N7O7S2.C37H32N4O7S2/c1-3-5-33-74(35-9-7-10-36-74)44-50-42-72(68-66-50)31-29-70(30-32-73-43-51(67-69-73)45-75(34-6-4-2)37-11-8-12-38-75)52-21-18-48(19-22-52)64-65-49-20-25-54-46(39-49)17-24-56-60(55-26-23-53(83(76,77)78)41-59(55)84(79,80)81)58-40-47-15-13-27-71-28-14-16-57(61(47)71)63(58)82-62(54)56;1-2-18-46(21-17-42-45-41)29-11-8-27(9-12-29)43-44-28-10-15-31-25(22-28)7-14-33-37(32-16-13-30(55(48,49)50)24-36(32)56(51,52)53)35-23-26-5-3-19-47-20-4-6-34(38(26)47)40(35)54-39(31)33;1-40(2)26-11-8-24(9-12-26)38-39-25-10-15-28-22(19-25)7-14-30-34(29-16-13-27(49(42,43)44)21-33(29)50(45,46)47)32-20-23-5-3-17-41-18-4-6-31(35(23)41)37(32)48-36(28)30/h17-26,39-43H,3-16,27-38,44-45H2,1-2H3;7-16,22-24H,2-6,17-21H2,1H3,(H-,48,49,50,51,52,53);7-16,19-21H,3-6,17-18H2,1-2H3,(H-,42,43,44,45,46,47)/q+1;;/p+1.

What are the key properties of 2-[8-[[4-[2-azidoethyl(propyl)amino]phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate;2-[8-[[4-[bis[2-[4-[(1-butylpiperidin-1-ium-1-yl)methyl]triazol-1-yl]ethyl]amino]phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate;2-[8-[[4-(dimethylamino)phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate?

2-[8-[[4-[2-azidoethyl(propyl)amino]phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate;2-[8-[[4-[bis[2-[4-[(1-butylpiperidin-1-ium-1-yl)methyl]triazol-1-yl]ethyl]amino]phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate;2-[8-[[4-(dimethylamino)phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate has a molecular weight of 2680.26 g/mol, XLogP of 21.01, 39 rotatable bonds, 3 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[[4-[2-azidoethyl(propyl)amino]phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate;2-[8-[[4-[bis[2-[4-[(1-butylpiperidin-1-ium-1-yl)methyl]triazol-1-yl]ethyl]amino]phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate;2-[8-[[4-(dimethylamino)phenyl]diazenyl]-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl]-5-sulfobenzenesulfonate is sourced from PubChem (CID 159530123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).