9,18,27-triethyl-15,24-dimethoxy-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-6-carbaldehyde

C33H31N3O3 — CID 170534126

IUPAC9,18,27-triethyl-15,24-dimethoxy-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-6-carbaldehyde
SMILESCCn1c2cc(C=O)ccc2c2c1c1c3ccc(OC)cc3n(CC)c1c1c3ccc(OC)cc3n(CC)c21
InChIInChI=1S/C33H31N3O3/c1-6-34-25-15-19(18-37)9-12-22(25)28-31(34)29-23-13-10-20(38-4)16-26(23)36(8-3)33(29)30-24-14-11-21(39-5)17-27(24)35(7-2)32(28)30/h9-18H,6-8H2,1-5H3
InChIKeyMTEGEMRLHZEKHA-UHFFFAOYSA-N
MW517.63 g/mol
LogP7.90
Rot. Bonds6

About 9,18,27-triethyl-15,24-dimethoxy-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-6-carbaldehyde

9,18,27-triethyl-15,24-dimethoxy-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-6-carbaldehyde (PubChem CID 170534126) has the molecular formula C33H31N3O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is 9,18,27-triethyl-15,24-dimethoxy-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-6-carbaldehyde.

Molecular Properties

Compound Name9,18,27-triethyl-15,24-dimethoxy-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-6-carbaldehyde
PubChem CID170534126
Molecular FormulaC33H31N3O3
Molecular Weight517.63 g/mol
Exact Mass517.24
IUPAC Name9,18,27-triethyl-15,24-dimethoxy-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-6-carbaldehyde
SMILESCCn1c2cc(C=O)ccc2c2c1c1c3ccc(OC)cc3n(CC)c1c1c3ccc(OC)cc3n(CC)c21
InChIInChI=1S/C33H31N3O3/c1-6-34-25-15-19(18-37)9-12-22(25)28-31(34)29-23-13-10-20(38-4)16-26(23)36(8-3)33(29)30-24-14-11-21(39-5)17-27(24)35(7-2)32(28)30/h9-18H,6-8H2,1-5H3
InChIKeyMTEGEMRLHZEKHA-UHFFFAOYSA-N
XLogP7.90
TPSA50.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9,18,27-triethyl-15,24-dimethoxy-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-6-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,18,27-triethyl-15,24-dimethoxy-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-6-carbaldehyde?
The IUPAC name of 9,18,27-triethyl-15,24-dimethoxy-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-6-carbaldehyde (CID 170534126) is 9,18,27-triethyl-15,24-dimethoxy-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-6-carbaldehyde.
What is the SMILES notation for 9,18,27-triethyl-15,24-dimethoxy-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-6-carbaldehyde?
The canonical SMILES for 9,18,27-triethyl-15,24-dimethoxy-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-6-carbaldehyde is CCn1c2cc(C=O)ccc2c2c1c1c3ccc(OC)cc3n(CC)c1c1c3ccc(OC)cc3n(CC)c21.
What is the InChIKey of 9,18,27-triethyl-15,24-dimethoxy-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-6-carbaldehyde?
The InChIKey is MTEGEMRLHZEKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O3/c1-6-34-25-15-19(18-37)9-12-22(25)28-31(34)29-23-13-10-20(38-4)16-26(23)36(8-3)33(29)30-24-14-11-21(39-5)17-27(24)35(7-2)32(28)30/h9-18H,6-8H2,1-5H3.
What are the key properties of 9,18,27-triethyl-15,24-dimethoxy-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-6-carbaldehyde?
9,18,27-triethyl-15,24-dimethoxy-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-6-carbaldehyde has a molecular weight of 517.63 g/mol, XLogP of 7.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,18,27-triethyl-15,24-dimethoxy-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-6-carbaldehyde is sourced from PubChem (CID 170534126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).