4-(3,6-dibutoxy-4-diazocyclohexa-1,5-dien-1-yl)morpholine;sulfuric acid

C18H33N3O11S2 — CID 20503682

IUPAC4-(3,6-dibutoxy-4-diazocyclohexa-1,5-dien-1-yl)morpholine;sulfuric acid
SMILESCCCCOC1=CC(=[N+]=[N-])C(OCCCC)C=C1N1CCOCC1.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C18H29N3O3.2H2O4S/c1-3-5-9-23-17-14-16(21-7-11-22-12-8-21)18(13-15(17)20-19)24-10-6-4-2;2*1-5(2,3)4/h13-14,17H,3-12H2,1-2H3;2*(H2,1,2,3,4)
InChIKeyHMVSXCWVRBCMLG-UHFFFAOYSA-N
MW531.61 g/mol
LogP1.47
Rot. Bonds9

About 4-(3,6-dibutoxy-4-diazocyclohexa-1,5-dien-1-yl)morpholine;sulfuric acid

4-(3,6-dibutoxy-4-diazocyclohexa-1,5-dien-1-yl)morpholine;sulfuric acid (PubChem CID 20503682) has the molecular formula C18H33N3O11S2 and a molecular weight of 531.61 g/mol. Its IUPAC name is 4-(3,6-dibutoxy-4-diazocyclohexa-1,5-dien-1-yl)morpholine;sulfuric acid.

Molecular Properties

Compound Name4-(3,6-dibutoxy-4-diazocyclohexa-1,5-dien-1-yl)morpholine;sulfuric acid
PubChem CID20503682
Molecular FormulaC18H33N3O11S2
Molecular Weight531.61 g/mol
Exact Mass531.16
IUPAC Name4-(3,6-dibutoxy-4-diazocyclohexa-1,5-dien-1-yl)morpholine;sulfuric acid
SMILESCCCCOC1=CC(=[N+]=[N-])C(OCCCC)C=C1N1CCOCC1.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C18H29N3O3.2H2O4S/c1-3-5-9-23-17-14-16(21-7-11-22-12-8-21)18(13-15(17)20-19)24-10-6-4-2;2*1-5(2,3)4/h13-14,17H,3-12H2,1-2H3;2*(H2,1,2,3,4)
InChIKeyHMVSXCWVRBCMLG-UHFFFAOYSA-N
XLogP1.47
TPSA216.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dibutoxy-4-diazocyclohexa-1,5-dien-1-yl)morpholine;sulfuric acid?
The IUPAC name of 4-(3,6-dibutoxy-4-diazocyclohexa-1,5-dien-1-yl)morpholine;sulfuric acid (CID 20503682) is 4-(3,6-dibutoxy-4-diazocyclohexa-1,5-dien-1-yl)morpholine;sulfuric acid.
What is the SMILES notation for 4-(3,6-dibutoxy-4-diazocyclohexa-1,5-dien-1-yl)morpholine;sulfuric acid?
The canonical SMILES for 4-(3,6-dibutoxy-4-diazocyclohexa-1,5-dien-1-yl)morpholine;sulfuric acid is CCCCOC1=CC(=[N+]=[N-])C(OCCCC)C=C1N1CCOCC1.O=S(=O)(O)O.O=S(=O)(O)O.
What is the InChIKey of 4-(3,6-dibutoxy-4-diazocyclohexa-1,5-dien-1-yl)morpholine;sulfuric acid?
The InChIKey is HMVSXCWVRBCMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3.2H2O4S/c1-3-5-9-23-17-14-16(21-7-11-22-12-8-21)18(13-15(17)20-19)24-10-6-4-2;2*1-5(2,3)4/h13-14,17H,3-12H2,1-2H3;2*(H2,1,2,3,4).
What are the key properties of 4-(3,6-dibutoxy-4-diazocyclohexa-1,5-dien-1-yl)morpholine;sulfuric acid?
4-(3,6-dibutoxy-4-diazocyclohexa-1,5-dien-1-yl)morpholine;sulfuric acid has a molecular weight of 531.61 g/mol, XLogP of 1.47, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dibutoxy-4-diazocyclohexa-1,5-dien-1-yl)morpholine;sulfuric acid is sourced from PubChem (CID 20503682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).