[(2R,4R,5R,6R)-5-(11-butylsulfanylundecanoyloxy)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 11-butylsulfanylundecanoate;hydrochloride

C39H68ClN3O6S2 — CID 90669268

About [(2R,4R,5R,6R)-5-(11-butylsulfanylundecanoyloxy)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 11-butylsulfanylundecanoate;hydrochloride

[(2R,4R,5R,6R)-5-(11-butylsulfanylundecanoyloxy)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 11-butylsulfanylundecanoate;hydrochloride (PubChem CID 90669268) has the molecular formula C39H68ClN3O6S2 and a molecular weight of 774.57 g/mol. Its IUPAC name is [(2R,4R,5R,6R)-5-(11-butylsulfanylundecanoyloxy)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 11-butylsulfanylundecanoate;hydrochloride.

Molecular Properties

• Compound Name: [(2R,4R,5R,6R)-5-(11-butylsulfanylundecanoyloxy)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 11-butylsulfanylundecanoate;hydrochloride
• PubChem CID: 90669268
• Molecular Formula: C39H68ClN3O6S2
• Molecular Weight: 774.57 g/mol
• Exact Mass: 773.42
• IUPAC Name: [(2R,4R,5R,6R)-5-(11-butylsulfanylundecanoyloxy)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 11-butylsulfanylundecanoate;hydrochloride
• SMILES: Cl.[H]/N=c1\ccn2c(n1)O[C@@H]1[C@H](OC(=O)CCCCCCCCCCSCCCC)[C@@H](COC(=O)CCCCCCCCCCSCCCC)O[C@H]12
• InChI: InChI=1S/C39H67N3O6S2.ClH/c1-3-5-27-49-29-21-17-13-9-7-11-15-19-23-34(43)45-31-32-36(37-38(46-32)42-26-25-33(40)41-39(42)48-37)47-35(44)24-20-16-12-8-10-14-18-22-30-50-28-6-4-2;/h25-26,32,36-38,40H,3-24,27-31H2,1-2H3;1H/b40-33+;/t32-,36-,37-,38-;/m1./s1
• InChIKey: LFAJTIFCNMJIGV-DMAYUINVSA-N
• XLogP: 9.99
• TPSA: 112.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 31
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.57
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R,6R)-5-(11-butylsulfanylundecanoyloxy)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 11-butylsulfanylundecanoate;hydrochloride?

The IUPAC name of [(2R,4R,5R,6R)-5-(11-butylsulfanylundecanoyloxy)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 11-butylsulfanylundecanoate;hydrochloride (CID 90669268) is [(2R,4R,5R,6R)-5-(11-butylsulfanylundecanoyloxy)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 11-butylsulfanylundecanoate;hydrochloride.

What is the SMILES notation for [(2R,4R,5R,6R)-5-(11-butylsulfanylundecanoyloxy)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 11-butylsulfanylundecanoate;hydrochloride?

The canonical SMILES for [(2R,4R,5R,6R)-5-(11-butylsulfanylundecanoyloxy)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 11-butylsulfanylundecanoate;hydrochloride is Cl.[H]/N=c1\ccn2c(n1)O[C@@H]1[C@H](OC(=O)CCCCCCCCCCSCCCC)[C@@H](COC(=O)CCCCCCCCCCSCCCC)O[C@H]12.

What is the InChIKey of [(2R,4R,5R,6R)-5-(11-butylsulfanylundecanoyloxy)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 11-butylsulfanylundecanoate;hydrochloride?

The InChIKey is LFAJTIFCNMJIGV-DMAYUINVSA-N. The full InChI is InChI=1S/C39H67N3O6S2.ClH/c1-3-5-27-49-29-21-17-13-9-7-11-15-19-23-34(43)45-31-32-36(37-38(46-32)42-26-25-33(40)41-39(42)48-37)47-35(44)24-20-16-12-8-10-14-18-22-30-50-28-6-4-2;/h25-26,32,36-38,40H,3-24,27-31H2,1-2H3;1H/b40-33+;/t32-,36-,37-,38-;/m1./s1.

What are the key properties of [(2R,4R,5R,6R)-5-(11-butylsulfanylundecanoyloxy)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 11-butylsulfanylundecanoate;hydrochloride?

[(2R,4R,5R,6R)-5-(11-butylsulfanylundecanoyloxy)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 11-butylsulfanylundecanoate;hydrochloride has a molecular weight of 774.57 g/mol, XLogP of 9.99, 31 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,5R,6R)-5-(11-butylsulfanylundecanoyloxy)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 11-butylsulfanylundecanoate;hydrochloride is sourced from PubChem (CID 90669268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).