4,4-dimethyl-2-(24-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaen-14-yl)pent-1-en-3-one

C27H26NO5+ — CID 71572997

IUPAC4,4-dimethyl-2-(24-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaen-14-yl)pent-1-en-3-one
SMILESC=C(C(=O)C(C)(C)C)c1c2c3c(ccc2c(C)c2[n+]1CCc1cc4c(cc1-2)OCO4)OCO3
InChIInChI=1S/C27H26NO5/c1-14-17-6-7-19-25(33-13-30-19)22(17)24(15(2)26(29)27(3,4)5)28-9-8-16-10-20-21(32-12-31-20)11-18(16)23(14)28/h6-7,10-11H,2,8-9,12-13H2,1,3-5H3/q+1
InChIKeyKYMHOXARGCLFPK-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.74
Rot. Bonds2

About 4,4-dimethyl-2-(24-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaen-14-yl)pent-1-en-3-one

4,4-dimethyl-2-(24-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaen-14-yl)pent-1-en-3-one (PubChem CID 71572997) has the molecular formula C27H26NO5+ and a molecular weight of 444.51 g/mol. Its IUPAC name is 4,4-dimethyl-2-(24-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaen-14-yl)pent-1-en-3-one.

Molecular Properties

Compound Name4,4-dimethyl-2-(24-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaen-14-yl)pent-1-en-3-one
PubChem CID71572997
Molecular FormulaC27H26NO5+
Molecular Weight444.51 g/mol
Exact Mass444.18
IUPAC Name4,4-dimethyl-2-(24-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaen-14-yl)pent-1-en-3-one
SMILESC=C(C(=O)C(C)(C)C)c1c2c3c(ccc2c(C)c2[n+]1CCc1cc4c(cc1-2)OCO4)OCO3
InChIInChI=1S/C27H26NO5/c1-14-17-6-7-19-25(33-13-30-19)22(17)24(15(2)26(29)27(3,4)5)28-9-8-16-10-20-21(32-12-31-20)11-18(16)23(14)28/h6-7,10-11H,2,8-9,12-13H2,1,3-5H3/q+1
InChIKeyKYMHOXARGCLFPK-UHFFFAOYSA-N
XLogP4.74
TPSA57.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4,4-dimethyl-2-(24-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaen-14-yl)pent-1-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(24-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaen-14-yl)pent-1-en-3-one?
The IUPAC name of 4,4-dimethyl-2-(24-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaen-14-yl)pent-1-en-3-one (CID 71572997) is 4,4-dimethyl-2-(24-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaen-14-yl)pent-1-en-3-one.
What is the SMILES notation for 4,4-dimethyl-2-(24-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaen-14-yl)pent-1-en-3-one?
The canonical SMILES for 4,4-dimethyl-2-(24-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaen-14-yl)pent-1-en-3-one is C=C(C(=O)C(C)(C)C)c1c2c3c(ccc2c(C)c2[n+]1CCc1cc4c(cc1-2)OCO4)OCO3.
What is the InChIKey of 4,4-dimethyl-2-(24-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaen-14-yl)pent-1-en-3-one?
The InChIKey is KYMHOXARGCLFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26NO5/c1-14-17-6-7-19-25(33-13-30-19)22(17)24(15(2)26(29)27(3,4)5)28-9-8-16-10-20-21(32-12-31-20)11-18(16)23(14)28/h6-7,10-11H,2,8-9,12-13H2,1,3-5H3/q+1.
What are the key properties of 4,4-dimethyl-2-(24-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaen-14-yl)pent-1-en-3-one?
4,4-dimethyl-2-(24-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaen-14-yl)pent-1-en-3-one has a molecular weight of 444.51 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(24-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaen-14-yl)pent-1-en-3-one is sourced from PubChem (CID 71572997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).