[11,17-bis(dimethylamino)-3,19-dimethoxy-8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,6,9,11,13(21),15(20),16,18-nonaen-5-ylidene]-dimethylazanium

C27H30N3O4+ — CID 177431771

IUPAC[11,17-bis(dimethylamino)-3,19-dimethoxy-8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,6,9,11,13(21),15(20),16,18-nonaen-5-ylidene]-dimethylazanium
SMILESCOc1cc(N(C)C)cc2oc3cc(N(C)C)cc4oc5cc(=[N+](C)C)cc(OC)c5c(c12)c34
InChIInChI=1S/C27H30N3O4/c1-28(2)15-9-18(31-7)24-20(11-15)33-22-13-17(30(5)6)14-23-26(22)27(24)25-19(32-8)10-16(29(3)4)12-21(25)34-23/h9-14H,1-8H3/q+1
InChIKeyCWHGGGWGFYQPFN-UHFFFAOYSA-N
MW460.55 g/mol
LogP4.67
Rot. Bonds4

About [11,17-bis(dimethylamino)-3,19-dimethoxy-8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,6,9,11,13(21),15(20),16,18-nonaen-5-ylidene]-dimethylazanium

[11,17-bis(dimethylamino)-3,19-dimethoxy-8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,6,9,11,13(21),15(20),16,18-nonaen-5-ylidene]-dimethylazanium (PubChem CID 177431771) has the molecular formula C27H30N3O4+ and a molecular weight of 460.55 g/mol. Its IUPAC name is [11,17-bis(dimethylamino)-3,19-dimethoxy-8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,6,9,11,13(21),15(20),16,18-nonaen-5-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[11,17-bis(dimethylamino)-3,19-dimethoxy-8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,6,9,11,13(21),15(20),16,18-nonaen-5-ylidene]-dimethylazanium
PubChem CID177431771
Molecular FormulaC27H30N3O4+
Molecular Weight460.55 g/mol
Exact Mass460.22
IUPAC Name[11,17-bis(dimethylamino)-3,19-dimethoxy-8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,6,9,11,13(21),15(20),16,18-nonaen-5-ylidene]-dimethylazanium
SMILESCOc1cc(N(C)C)cc2oc3cc(N(C)C)cc4oc5cc(=[N+](C)C)cc(OC)c5c(c12)c34
InChIInChI=1S/C27H30N3O4/c1-28(2)15-9-18(31-7)24-20(11-15)33-22-13-17(30(5)6)14-23-26(22)27(24)25-19(32-8)10-16(29(3)4)12-21(25)34-23/h9-14H,1-8H3/q+1
InChIKeyCWHGGGWGFYQPFN-UHFFFAOYSA-N
XLogP4.67
TPSA54.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [11,17-bis(dimethylamino)-3,19-dimethoxy-8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,6,9,11,13(21),15(20),16,18-nonaen-5-ylidene]-dimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [11,17-bis(dimethylamino)-3,19-dimethoxy-8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,6,9,11,13(21),15(20),16,18-nonaen-5-ylidene]-dimethylazanium?
The IUPAC name of [11,17-bis(dimethylamino)-3,19-dimethoxy-8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,6,9,11,13(21),15(20),16,18-nonaen-5-ylidene]-dimethylazanium (CID 177431771) is [11,17-bis(dimethylamino)-3,19-dimethoxy-8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,6,9,11,13(21),15(20),16,18-nonaen-5-ylidene]-dimethylazanium.
What is the SMILES notation for [11,17-bis(dimethylamino)-3,19-dimethoxy-8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,6,9,11,13(21),15(20),16,18-nonaen-5-ylidene]-dimethylazanium?
The canonical SMILES for [11,17-bis(dimethylamino)-3,19-dimethoxy-8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,6,9,11,13(21),15(20),16,18-nonaen-5-ylidene]-dimethylazanium is COc1cc(N(C)C)cc2oc3cc(N(C)C)cc4oc5cc(=[N+](C)C)cc(OC)c5c(c12)c34.
What is the InChIKey of [11,17-bis(dimethylamino)-3,19-dimethoxy-8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,6,9,11,13(21),15(20),16,18-nonaen-5-ylidene]-dimethylazanium?
The InChIKey is CWHGGGWGFYQPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N3O4/c1-28(2)15-9-18(31-7)24-20(11-15)33-22-13-17(30(5)6)14-23-26(22)27(24)25-19(32-8)10-16(29(3)4)12-21(25)34-23/h9-14H,1-8H3/q+1.
What are the key properties of [11,17-bis(dimethylamino)-3,19-dimethoxy-8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,6,9,11,13(21),15(20),16,18-nonaen-5-ylidene]-dimethylazanium?
[11,17-bis(dimethylamino)-3,19-dimethoxy-8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,6,9,11,13(21),15(20),16,18-nonaen-5-ylidene]-dimethylazanium has a molecular weight of 460.55 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [11,17-bis(dimethylamino)-3,19-dimethoxy-8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,6,9,11,13(21),15(20),16,18-nonaen-5-ylidene]-dimethylazanium is sourced from PubChem (CID 177431771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).