20-methyl-21-(6-methyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-15,22-dioxa-20-azoniahexacyclo[12.10.0.03,12.04,9.016,24.019,23]tetracosa-1(14),2,4,6,8,10,12,16(24),17,19(23),20-undecaene

C41H24NO4+ — CID 177124518

About 20-methyl-21-(6-methyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-15,22-dioxa-20-azoniahexacyclo[12.10.0.03,12.04,9.016,24.019,23]tetracosa-1(14),2,4,6,8,10,12,16(24),17,19(23),20-undecaene

20-methyl-21-(6-methyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-15,22-dioxa-20-azoniahexacyclo[12.10.0.03,12.04,9.016,24.019,23]tetracosa-1(14),2,4,6,8,10,12,16(24),17,19(23),20-undecaene (PubChem CID 177124518) has the molecular formula C41H24NO4+ and a molecular weight of 594.65 g/mol. Its IUPAC name is 20-methyl-21-(6-methyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-15,22-dioxa-20-azoniahexacyclo[12.10.0.03,12.04,9.016,24.019,23]tetracosa-1(14),2,4,6,8,10,12,16(24),17,19(23),20-undecaene.

Molecular Properties

• Compound Name: 20-methyl-21-(6-methyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-15,22-dioxa-20-azoniahexacyclo[12.10.0.03,12.04,9.016,24.019,23]tetracosa-1(14),2,4,6,8,10,12,16(24),17,19(23),20-undecaene
• PubChem CID: 177124518
• Molecular Formula: C41H24NO4+
• Molecular Weight: 594.65 g/mol
• Exact Mass: 594.17
• IUPAC Name: 20-methyl-21-(6-methyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-15,22-dioxa-20-azoniahexacyclo[12.10.0.03,12.04,9.016,24.019,23]tetracosa-1(14),2,4,6,8,10,12,16(24),17,19(23),20-undecaene
• SMILES: Cc1ccc2c(oc3c2ccc2c4ccccc4oc23)c1-c1oc2c3c(ccc2[n+]1C)oc1cc2ccc4ccccc4c2cc13
• InChI: InChI=1S/C41H24NO4/c1-21-11-14-27-28-16-15-26-25-9-5-6-10-32(25)44-38(26)39(28)45-37(27)35(21)41-42(2)31-17-18-33-36(40(31)46-41)30-20-29-23(19-34(30)43-33)13-12-22-7-3-4-8-24(22)29/h3-20H,1-2H3/q+1
• InChIKey: POQHTAZNEOVSIV-UHFFFAOYSA-N
• XLogP: 11.24
• TPSA: 56.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.65
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 20-methyl-21-(6-methyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-15,22-dioxa-20-azoniahexacyclo[12.10.0.03,12.04,9.016,24.019,23]tetracosa-1(14),2,4,6,8,10,12,16(24),17,19(23),20-undecaene?

The IUPAC name of 20-methyl-21-(6-methyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-15,22-dioxa-20-azoniahexacyclo[12.10.0.03,12.04,9.016,24.019,23]tetracosa-1(14),2,4,6,8,10,12,16(24),17,19(23),20-undecaene (CID 177124518) is 20-methyl-21-(6-methyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-15,22-dioxa-20-azoniahexacyclo[12.10.0.03,12.04,9.016,24.019,23]tetracosa-1(14),2,4,6,8,10,12,16(24),17,19(23),20-undecaene.

What is the SMILES notation for 20-methyl-21-(6-methyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-15,22-dioxa-20-azoniahexacyclo[12.10.0.03,12.04,9.016,24.019,23]tetracosa-1(14),2,4,6,8,10,12,16(24),17,19(23),20-undecaene?

The canonical SMILES for 20-methyl-21-(6-methyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-15,22-dioxa-20-azoniahexacyclo[12.10.0.03,12.04,9.016,24.019,23]tetracosa-1(14),2,4,6,8,10,12,16(24),17,19(23),20-undecaene is Cc1ccc2c(oc3c2ccc2c4ccccc4oc23)c1-c1oc2c3c(ccc2[n+]1C)oc1cc2ccc4ccccc4c2cc13.

What is the InChIKey of 20-methyl-21-(6-methyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-15,22-dioxa-20-azoniahexacyclo[12.10.0.03,12.04,9.016,24.019,23]tetracosa-1(14),2,4,6,8,10,12,16(24),17,19(23),20-undecaene?

The InChIKey is POQHTAZNEOVSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24NO4/c1-21-11-14-27-28-16-15-26-25-9-5-6-10-32(25)44-38(26)39(28)45-37(27)35(21)41-42(2)31-17-18-33-36(40(31)46-41)30-20-29-23(19-34(30)43-33)13-12-22-7-3-4-8-24(22)29/h3-20H,1-2H3/q+1.

What are the key properties of 20-methyl-21-(6-methyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-15,22-dioxa-20-azoniahexacyclo[12.10.0.03,12.04,9.016,24.019,23]tetracosa-1(14),2,4,6,8,10,12,16(24),17,19(23),20-undecaene?

20-methyl-21-(6-methyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-15,22-dioxa-20-azoniahexacyclo[12.10.0.03,12.04,9.016,24.019,23]tetracosa-1(14),2,4,6,8,10,12,16(24),17,19(23),20-undecaene has a molecular weight of 594.65 g/mol, XLogP of 11.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 20-methyl-21-(6-methyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-15,22-dioxa-20-azoniahexacyclo[12.10.0.03,12.04,9.016,24.019,23]tetracosa-1(14),2,4,6,8,10,12,16(24),17,19(23),20-undecaene is sourced from PubChem (CID 177124518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).