(3-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol;(4-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol;bis((6-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol);9-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene

C139H116N5O20+5 — CID 162250238

About (3-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol;(4-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol;bis((6-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol);9-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene

(3-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol;(4-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol;bis((6-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol);9-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene (PubChem CID 162250238) has the molecular formula C139H116N5O20+5 and a molecular weight of 2176.47 g/mol. Its IUPAC name is (3-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol;(4-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol;bis((6-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol);9-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene.

Molecular Properties

• Compound Name: (3-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol;(4-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol;bis((6-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol);9-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene
• PubChem CID: 162250238
• Molecular Formula: C139H116N5O20+5
• Molecular Weight: 2176.47 g/mol
• Exact Mass: 2174.82
• IUPAC Name: (3-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol;(4-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol;bis((6-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol);9-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene
• SMILES: COc1c(CO)c(Cc2ccccc2)cc2c1c[n+](C)c1c3cc4c(cc3ccc21)OCO4.COc1c(CO)cc(Cc2ccccc2)c2c1c[n+](C)c1c3cc4c(cc3ccc21)OCO4.COc1c(CO)ccc2c1c[n+](C)c1c3cc4c(cc3c(Cc3ccccc3)cc21)OCO4.COc1c(CO)ccc2c1c[n+](C)c1c3cc4c(cc3c(Cc3ccccc3)cc21)OCO4.C[n+]1cc2c3c(ccc2c2ccc4c(Cc5ccccc5)c5c(cc4c21)OCO5)OCO3
• InChI: InChI=1S/4C28H24NO4.C27H20NO4/c2*1-29-14-24-20(9-8-18(15-30)28(24)31-2)22-11-19(10-17-6-4-3-5-7-17)21-12-25-26(33-16-32-25)13-23(21)27(22)29;1-29-14-23-26(19(10-17-6-4-3-5-7-17)11-20(15-30)28(23)31-2)21-9-8-18-12-24-25(33-16-32-24)13-22(18)27(21)29;1-29-14-23-22(11-19(24(15-30)28(23)31-2)10-17-6-4-3-5-7-17)20-9-8-18-12-25-26(33-16-32-25)13-21(18)27(20)29;1-28-13-22-17(9-10-23-27(22)32-14-29-23)19-8-7-18-20(25(19)28)12-24-26(31-15-30-24)21(18)11-16-5-3-2-4-6-16/h4*3-9,11-14,30H,10,15-16H2,1-2H3;2-10,12-13H,11,14-15H2,1H3/q5*+1
• InChIKey: ZXWRXAZAJDJELM-UHFFFAOYSA-N
• XLogP: 24.18
• TPSA: 248.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2176.47
LogP ≤ 5	24.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol;(4-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol;bis((6-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol);9-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene?

The IUPAC name of (3-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol;(4-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol;bis((6-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol);9-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene (CID 162250238) is (3-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol;(4-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol;bis((6-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol);9-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene.

What is the SMILES notation for (3-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol;(4-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol;bis((6-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol);9-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene?

The canonical SMILES for (3-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol;(4-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol;bis((6-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol);9-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene is COc1c(CO)c(Cc2ccccc2)cc2c1c[n+](C)c1c3cc4c(cc3ccc21)OCO4.COc1c(CO)cc(Cc2ccccc2)c2c1c[n+](C)c1c3cc4c(cc3ccc21)OCO4.COc1c(CO)ccc2c1c[n+](C)c1c3cc4c(cc3c(Cc3ccccc3)cc21)OCO4.COc1c(CO)ccc2c1c[n+](C)c1c3cc4c(cc3c(Cc3ccccc3)cc21)OCO4.C[n+]1cc2c3c(ccc2c2ccc4c(Cc5ccccc5)c5c(cc4c21)OCO5)OCO3.

What is the InChIKey of (3-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol;(4-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol;bis((6-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol);9-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene?

The InChIKey is ZXWRXAZAJDJELM-UHFFFAOYSA-N. The full InChI is InChI=1S/4C28H24NO4.C27H20NO4/c2*1-29-14-24-20(9-8-18(15-30)28(24)31-2)22-11-19(10-17-6-4-3-5-7-17)21-12-25-26(33-16-32-25)13-23(21)27(22)29;1-29-14-23-26(19(10-17-6-4-3-5-7-17)11-20(15-30)28(23)31-2)21-9-8-18-12-24-25(33-16-32-24)13-22(18)27(21)29;1-29-14-23-22(11-19(24(15-30)28(23)31-2)10-17-6-4-3-5-7-17)20-9-8-18-12-25-26(33-16-32-25)13-21(18)27(20)29;1-28-13-22-17(9-10-23-27(22)32-14-29-23)19-8-7-18-20(25(19)28)12-24-26(31-15-30-24)21(18)11-16-5-3-2-4-6-16/h4*3-9,11-14,30H,10,15-16H2,1-2H3;2-10,12-13H,11,14-15H2,1H3/q5*+1.

What are the key properties of (3-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol;(4-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol;bis((6-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol);9-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene?

(3-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol;(4-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol;bis((6-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol);9-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene has a molecular weight of 2176.47 g/mol, XLogP of 24.18, 18 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol;(4-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol;bis((6-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol);9-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene is sourced from PubChem (CID 162250238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).