[4-(21,23-ditert-butyl-4-ethyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaen-6-yl)-4-methyl-7-(trimethylazaniumyl)heptyl]-trimethylazanium

C45H72N4O2+4 — CID 161496654

IUPAC[4-(21,23-ditert-butyl-4-ethyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaen-6-yl)-4-methyl-7-(trimethylazaniumyl)heptyl]-trimethylazanium
SMILESCCc1cc(C(C)(CCC[N+](C)(C)C)CCC[N+](C)(C)C)cc2c1OC13Oc4c(cc(C(C)(C)C)cc4C(C)(C)C)C=[N+]1C1CCCCC1[N+]3=C2
InChIInChI=1S/C45H72N4O2/c1-15-32-26-36(44(8,22-18-24-48(9,10)11)23-19-25-49(12,13)14)28-33-30-46-38-20-16-17-21-39(38)47-31-34-27-35(42(2,3)4)29-37(43(5,6)7)41(34)51-45(46,47)50-40(32)33/h26-31,38-39H,15-25H2,1-14H3/q+4
InChIKeyGCZDVTACLNJWCJ-UHFFFAOYSA-N
MW701.10 g/mol
LogP8.36
Rot. Bonds10

About [4-(21,23-ditert-butyl-4-ethyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaen-6-yl)-4-methyl-7-(trimethylazaniumyl)heptyl]-trimethylazanium

[4-(21,23-ditert-butyl-4-ethyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaen-6-yl)-4-methyl-7-(trimethylazaniumyl)heptyl]-trimethylazanium (PubChem CID 161496654) has the molecular formula C45H72N4O2+4 and a molecular weight of 701.10 g/mol. Its IUPAC name is [4-(21,23-ditert-butyl-4-ethyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaen-6-yl)-4-methyl-7-(trimethylazaniumyl)heptyl]-trimethylazanium.

Molecular Properties

Compound Name[4-(21,23-ditert-butyl-4-ethyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaen-6-yl)-4-methyl-7-(trimethylazaniumyl)heptyl]-trimethylazanium
PubChem CID161496654
Molecular FormulaC45H72N4O2+4
Molecular Weight701.10 g/mol
Exact Mass700.56
IUPAC Name[4-(21,23-ditert-butyl-4-ethyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaen-6-yl)-4-methyl-7-(trimethylazaniumyl)heptyl]-trimethylazanium
SMILESCCc1cc(C(C)(CCC[N+](C)(C)C)CCC[N+](C)(C)C)cc2c1OC13Oc4c(cc(C(C)(C)C)cc4C(C)(C)C)C=[N+]1C1CCCCC1[N+]3=C2
InChIInChI=1S/C45H72N4O2/c1-15-32-26-36(44(8,22-18-24-48(9,10)11)23-19-25-49(12,13)14)28-33-30-46-38-20-16-17-21-39(38)47-31-34-27-35(42(2,3)4)29-37(43(5,6)7)41(34)51-45(46,47)50-40(32)33/h26-31,38-39H,15-25H2,1-14H3/q+4
InChIKeyGCZDVTACLNJWCJ-UHFFFAOYSA-N
XLogP8.36
TPSA24.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.10
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(21,23-ditert-butyl-4-ethyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaen-6-yl)-4-methyl-7-(trimethylazaniumyl)heptyl]-trimethylazanium?
The IUPAC name of [4-(21,23-ditert-butyl-4-ethyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaen-6-yl)-4-methyl-7-(trimethylazaniumyl)heptyl]-trimethylazanium (CID 161496654) is [4-(21,23-ditert-butyl-4-ethyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaen-6-yl)-4-methyl-7-(trimethylazaniumyl)heptyl]-trimethylazanium.
What is the SMILES notation for [4-(21,23-ditert-butyl-4-ethyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaen-6-yl)-4-methyl-7-(trimethylazaniumyl)heptyl]-trimethylazanium?
The canonical SMILES for [4-(21,23-ditert-butyl-4-ethyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaen-6-yl)-4-methyl-7-(trimethylazaniumyl)heptyl]-trimethylazanium is CCc1cc(C(C)(CCC[N+](C)(C)C)CCC[N+](C)(C)C)cc2c1OC13Oc4c(cc(C(C)(C)C)cc4C(C)(C)C)C=[N+]1C1CCCCC1[N+]3=C2.
What is the InChIKey of [4-(21,23-ditert-butyl-4-ethyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaen-6-yl)-4-methyl-7-(trimethylazaniumyl)heptyl]-trimethylazanium?
The InChIKey is GCZDVTACLNJWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H72N4O2/c1-15-32-26-36(44(8,22-18-24-48(9,10)11)23-19-25-49(12,13)14)28-33-30-46-38-20-16-17-21-39(38)47-31-34-27-35(42(2,3)4)29-37(43(5,6)7)41(34)51-45(46,47)50-40(32)33/h26-31,38-39H,15-25H2,1-14H3/q+4.
What are the key properties of [4-(21,23-ditert-butyl-4-ethyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaen-6-yl)-4-methyl-7-(trimethylazaniumyl)heptyl]-trimethylazanium?
[4-(21,23-ditert-butyl-4-ethyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaen-6-yl)-4-methyl-7-(trimethylazaniumyl)heptyl]-trimethylazanium has a molecular weight of 701.10 g/mol, XLogP of 8.36, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(21,23-ditert-butyl-4-ethyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaen-6-yl)-4-methyl-7-(trimethylazaniumyl)heptyl]-trimethylazanium is sourced from PubChem (CID 161496654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).