3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-6,14-dicarbaldehyde

C24H26N2O2S3 — CID 164834203

IUPAC3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-6,14-dicarbaldehyde
SMILESCCC(C)Cn1c2cc(C=O)sc2c2sc3c4sc(C=O)cc4n(CC(C)CC)c3c21
InChIInChI=1S/C24H26N2O2S3/c1-5-13(3)9-25-17-7-15(11-27)29-21(17)23-19(25)20-24(31-23)22-18(8-16(12-28)30-22)26(20)10-14(4)6-2/h7-8,11-14H,5-6,9-10H2,1-4H3
InChIKeyPIVBDKAEHNQEMH-UHFFFAOYSA-N
MW470.69 g/mol
LogP7.80
Rot. Bonds8

About 3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-6,14-dicarbaldehyde

3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-6,14-dicarbaldehyde (PubChem CID 164834203) has the molecular formula C24H26N2O2S3 and a molecular weight of 470.69 g/mol. Its IUPAC name is 3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-6,14-dicarbaldehyde.

Molecular Properties

Compound Name3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-6,14-dicarbaldehyde
PubChem CID164834203
Molecular FormulaC24H26N2O2S3
Molecular Weight470.69 g/mol
Exact Mass470.12
IUPAC Name3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-6,14-dicarbaldehyde
SMILESCCC(C)Cn1c2cc(C=O)sc2c2sc3c4sc(C=O)cc4n(CC(C)CC)c3c21
InChIInChI=1S/C24H26N2O2S3/c1-5-13(3)9-25-17-7-15(11-27)29-21(17)23-19(25)20-24(31-23)22-18(8-16(12-28)30-22)26(20)10-14(4)6-2/h7-8,11-14H,5-6,9-10H2,1-4H3
InChIKeyPIVBDKAEHNQEMH-UHFFFAOYSA-N
XLogP7.80
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-6,14-dicarbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-6,14-dicarbaldehyde?
The IUPAC name of 3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-6,14-dicarbaldehyde (CID 164834203) is 3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-6,14-dicarbaldehyde.
What is the SMILES notation for 3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-6,14-dicarbaldehyde?
The canonical SMILES for 3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-6,14-dicarbaldehyde is CCC(C)Cn1c2cc(C=O)sc2c2sc3c4sc(C=O)cc4n(CC(C)CC)c3c21.
What is the InChIKey of 3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-6,14-dicarbaldehyde?
The InChIKey is PIVBDKAEHNQEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2S3/c1-5-13(3)9-25-17-7-15(11-27)29-21(17)23-19(25)20-24(31-23)22-18(8-16(12-28)30-22)26(20)10-14(4)6-2/h7-8,11-14H,5-6,9-10H2,1-4H3.
What are the key properties of 3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-6,14-dicarbaldehyde?
3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-6,14-dicarbaldehyde has a molecular weight of 470.69 g/mol, XLogP of 7.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-6,14-dicarbaldehyde is sourced from PubChem (CID 164834203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).