acetaldehyde;methyl (Z,2E)-3-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)-2-ethylidenepent-3-enoate

C39H49N2O4+ — CID 170590488

IUPACacetaldehyde;methyl (Z,2E)-3-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)-2-ethylidenepent-3-enoate
SMILESC/C=C(C1=c2cc3c(cc2Oc2cc4c(cc21)C(C)=CC(C)(C)N4CC)=[N+](CC)C(C)(C)C=C3C)\C(=C/C)C(=O)OC.CC=O
InChIInChI=1S/C37H45N2O3.C2H4O/c1-12-24(25(13-2)35(40)41-11)34-28-16-26-22(5)20-36(7,8)38(14-3)30(26)18-32(28)42-33-19-31-27(17-29(33)34)23(6)21-37(9,10)39(31)15-4;1-2-3/h12-13,16-21H,14-15H2,1-11H3;2H,1H3/q+1;/b24-12+,25-13+;
InChIKeyJVXTWPTXQMJZBM-PEFRKRQPSA-N
MW609.83 g/mol
LogP6.99
Rot. Bonds5

About acetaldehyde;methyl (Z,2E)-3-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)-2-ethylidenepent-3-enoate

acetaldehyde;methyl (Z,2E)-3-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)-2-ethylidenepent-3-enoate (PubChem CID 170590488) has the molecular formula C39H49N2O4+ and a molecular weight of 609.83 g/mol. Its IUPAC name is acetaldehyde;methyl (Z,2E)-3-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)-2-ethylidenepent-3-enoate.

Molecular Properties

Compound Nameacetaldehyde;methyl (Z,2E)-3-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)-2-ethylidenepent-3-enoate
PubChem CID170590488
Molecular FormulaC39H49N2O4+
Molecular Weight609.83 g/mol
Exact Mass609.37
IUPAC Nameacetaldehyde;methyl (Z,2E)-3-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)-2-ethylidenepent-3-enoate
SMILESC/C=C(C1=c2cc3c(cc2Oc2cc4c(cc21)C(C)=CC(C)(C)N4CC)=[N+](CC)C(C)(C)C=C3C)\C(=C/C)C(=O)OC.CC=O
InChIInChI=1S/C37H45N2O3.C2H4O/c1-12-24(25(13-2)35(40)41-11)34-28-16-26-22(5)20-36(7,8)38(14-3)30(26)18-32(28)42-33-19-31-27(17-29(33)34)23(6)21-37(9,10)39(31)15-4;1-2-3/h12-13,16-21H,14-15H2,1-11H3;2H,1H3/q+1;/b24-12+,25-13+;
InChIKeyJVXTWPTXQMJZBM-PEFRKRQPSA-N
XLogP6.99
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.83
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze acetaldehyde;methyl (Z,2E)-3-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)-2-ethylidenepent-3-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;methyl (Z,2E)-3-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)-2-ethylidenepent-3-enoate?
The IUPAC name of acetaldehyde;methyl (Z,2E)-3-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)-2-ethylidenepent-3-enoate (CID 170590488) is acetaldehyde;methyl (Z,2E)-3-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)-2-ethylidenepent-3-enoate.
What is the SMILES notation for acetaldehyde;methyl (Z,2E)-3-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)-2-ethylidenepent-3-enoate?
The canonical SMILES for acetaldehyde;methyl (Z,2E)-3-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)-2-ethylidenepent-3-enoate is C/C=C(C1=c2cc3c(cc2Oc2cc4c(cc21)C(C)=CC(C)(C)N4CC)=[N+](CC)C(C)(C)C=C3C)\C(=C/C)C(=O)OC.CC=O.
What is the InChIKey of acetaldehyde;methyl (Z,2E)-3-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)-2-ethylidenepent-3-enoate?
The InChIKey is JVXTWPTXQMJZBM-PEFRKRQPSA-N. The full InChI is InChI=1S/C37H45N2O3.C2H4O/c1-12-24(25(13-2)35(40)41-11)34-28-16-26-22(5)20-36(7,8)38(14-3)30(26)18-32(28)42-33-19-31-27(17-29(33)34)23(6)21-37(9,10)39(31)15-4;1-2-3/h12-13,16-21H,14-15H2,1-11H3;2H,1H3/q+1;/b24-12+,25-13+;.
What are the key properties of acetaldehyde;methyl (Z,2E)-3-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)-2-ethylidenepent-3-enoate?
acetaldehyde;methyl (Z,2E)-3-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)-2-ethylidenepent-3-enoate has a molecular weight of 609.83 g/mol, XLogP of 6.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;methyl (Z,2E)-3-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)-2-ethylidenepent-3-enoate is sourced from PubChem (CID 170590488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).